2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFONAMIDE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.

2,5-disubstituted thiophenes

Organic compounds

Organoheterocyclic compounds

Thiophenes

2,5-disubstituted thiophenes

Calculated Property

kind Value Source
logP 0.7 ALOGPS
logS -3.6 ALOGPS
Water Solubility 1.22e-01 g/l ALOGPS
logP 0.39 ChemAxon
IUPAC Name (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethene-1-sulfonamide ChemAxon
Traditional IUPAC Name (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide ChemAxon
Molecular Weight 447.957 ChemAxon
Monoisotopic Weight 447.068939916 ChemAxon
SMILES O=C([C@@](C)([H])N1CC[C@]([H])(NS(=O)(=O)C=CC2=CC=C(Cl)S2)C1=O)N1CCOCC1 ChemAxon
Molecular Formula C17H22ClN3O5S2 ChemAxon
InChI InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1 ChemAxon
InChIKey InChIKey=ACEFOQMQINFMRW-DYCFVMESSA-N ChemAxon
Polar Surface Area (PSA) 96.02 ChemAxon
Refractivity 105.35 ChemAxon
Polarizability 44.56 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 9.18 ChemAxon
pKa (strongest basic) -3.1 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Prothrombin : in Human
  • Coagulation factor X : in Human