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

C26H25ClN2O9S3 — CID 5327310

IUPAC5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESCc1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)sc1C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C26H25ClN2O9S3/c1-14-8-16(11-28-41(37,38)17-6-7-21(30)18(9-17)26(35)36)40-24(14)25(34)29-20(10-23(32)33)22(31)13-39-12-15-4-2-3-5-19(15)27/h2-9,20,28,30H,10-13H2,1H3,(H,29,34)(H,32,33)(H,35,36)/t20-/m0/s1
InChIKeyPZMBYHSWPUMKMR-FQEVSTJZSA-N
MW641.15 g/mol
LogP3.67
Rot. Bonds14

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

5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid (PubChem CID 5327310) 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]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid
PubChem CID5327310
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]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESCc1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)sc1C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C26H25ClN2O9S3/c1-14-8-16(11-28-41(37,38)17-6-7-21(30)18(9-17)26(35)36)40-24(14)25(34)29-20(10-23(32)33)22(31)13-39-12-15-4-2-3-5-19(15)27/h2-9,20,28,30H,10-13H2,1H3,(H,29,34)(H,32,33)(H,35,36)/t20-/m0/s1
InChIKeyPZMBYHSWPUMKMR-FQEVSTJZSA-N
XLogP3.67
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.15
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid (CID 5327310) is 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid is Cc1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)sc1C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1Cl.
What is the InChIKey of 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is PZMBYHSWPUMKMR-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25ClN2O9S3/c1-14-8-16(11-28-41(37,38)17-6-7-21(30)18(9-17)26(35)36)40-24(14)25(34)29-20(10-23(32)33)22(31)13-39-12-15-4-2-3-5-19(15)27/h2-9,20,28,30H,10-13H2,1H3,(H,29,34)(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]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 641.15 g/mol, XLogP of 3.67, 14 rotatable bonds, 5 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]-4-methylthiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 5327310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).