[(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO)-2-OXOETHYL]PHOSPHONIC ACID

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Naphthalenes

Organic compounds

Benzenoids

Naphthalenes

Calculated Property

kind Value Source
logP 3.25 ALOGPS
logS -4.8 ALOGPS
Water Solubility 7.15e-03 g/l ALOGPS
logP 4.21 ChemAxon
IUPAC Name [(S)-(5-chloro-1-benzothiophen-3-yl)[(naphthalen-2-yl)carbamoyl]methyl]phosphonic acid ChemAxon
Traditional IUPAC Name (S)-(5-chloro-1-benzothiophen-3-yl)[(naphthalen-2-yl)carbamoyl]methylphosphonic acid ChemAxon
Molecular Weight 431.829 ChemAxon
Monoisotopic Weight 431.014792882 ChemAxon
SMILES [H][C@@](C(=O)NC1=CC=C2C=CC=CC2=C1)(C1=CSC2=C1C=C(Cl)C=C2)P(O)(O)=O ChemAxon
Molecular Formula C20H15ClNO4PS ChemAxon
InChI InChI=1S/C20H15ClNO4PS/c21-14-6-8-18-16(10-14)17(11-28-18)19(27(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)/t19-/m0/s1 ChemAxon
InChIKey InChIKey=HUJXISJLAPAFBO-IBGZPJMESA-N ChemAxon
Polar Surface Area (PSA) 86.63 ChemAxon
Refractivity 110.86 ChemAxon
Polarizability 40.15 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 1.52 ChemAxon
pKa (strongest basic) -8.4 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Chymase : in Human