5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzoic acid

C26H25ClN2O9S3 — CID 5327323

IUPAC5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzoic acid
SMILESCN(Cc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2Cl)s1)S(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C26H25ClN2O9S3/c1-29(41(37,38)17-7-8-21(30)18(10-17)26(35)36)12-16-6-9-23(40-16)25(34)28-20(11-24(32)33)22(31)14-39-13-15-4-2-3-5-19(15)27/h2-10,20,30H,11-14H2,1H3,(H,28,34)(H,32,33)(H,35,36)/t20-/m0/s1
InChIKeyMKCPZCBJTCEQFQ-FQEVSTJZSA-N
MW641.15 g/mol
LogP3.70
Rot. Bonds14

About 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzoic acid

5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzoic acid (PubChem CID 5327323) has the molecular formula C26H25ClN2O9S3 and a molecular weight of 641.15 g/mol. Its IUPAC name is 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzoic acid
PubChem CID5327323
Molecular FormulaC26H25ClN2O9S3
Molecular Weight641.15 g/mol
Exact Mass640.04
IUPAC Name5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzoic acid
SMILESCN(Cc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2Cl)s1)S(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C26H25ClN2O9S3/c1-29(41(37,38)17-7-8-21(30)18(10-17)26(35)36)12-16-6-9-23(40-16)25(34)28-20(11-24(32)33)22(31)14-39-13-15-4-2-3-5-19(15)27/h2-10,20,30H,11-14H2,1H3,(H,28,34)(H,32,33)(H,35,36)/t20-/m0/s1
InChIKeyMKCPZCBJTCEQFQ-FQEVSTJZSA-N
XLogP3.70
TPSA178.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.15
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzoic acid (CID 5327323) is 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzoic acid is CN(Cc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2Cl)s1)S(=O)(=O)c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is MKCPZCBJTCEQFQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25ClN2O9S3/c1-29(41(37,38)17-7-8-21(30)18(10-17)26(35)36)12-16-6-9-23(40-16)25(34)28-20(11-24(32)33)22(31)14-39-13-15-4-2-3-5-19(15)27/h2-10,20,30H,11-14H2,1H3,(H,28,34)(H,32,33)(H,35,36)/t20-/m0/s1.
What are the key properties of 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzoic acid?
5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 641.15 g/mol, XLogP of 3.70, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methyl-methylsulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 5327323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).