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

C25H23ClN2O9S3 — CID 5327309

IUPAC5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C25H23ClN2O9S3/c26-18-4-2-1-3-14(18)12-38-13-21(30)19(10-23(31)32)28-24(33)22-8-5-15(39-22)11-27-40(36,37)16-6-7-20(29)17(9-16)25(34)35/h1-9,19,27,29H,10-13H2,(H,28,33)(H,31,32)(H,34,35)/t19-/m0/s1
InChIKeyZOVHWLRITDMPBF-IBGZPJMESA-N
MW627.12 g/mol
LogP3.36
Rot. Bonds14

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

5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid (PubChem CID 5327309) has the molecular formula C25H23ClN2O9S3 and a molecular weight of 627.12 g/mol. Its IUPAC name is 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid
PubChem CID5327309
Molecular FormulaC25H23ClN2O9S3
Molecular Weight627.12 g/mol
Exact Mass626.03
IUPAC Name5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C25H23ClN2O9S3/c26-18-4-2-1-3-14(18)12-38-13-21(30)19(10-23(31)32)28-24(33)22-8-5-15(39-22)11-27-40(36,37)16-6-7-20(29)17(9-16)25(34)35/h1-9,19,27,29H,10-13H2,(H,28,33)(H,31,32)(H,34,35)/t19-/m0/s1
InChIKeyZOVHWLRITDMPBF-IBGZPJMESA-N
XLogP3.36
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.12
LogP ≤ 53.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Related Compounds

Inhibitor 47c
CID 5327301
Inhibitor 66a
CID 5327308
Inhibitor 69b
CID 5327310
Inhibitor 76
CID 5327321
Inhibitor 78
CID 5327323
Inhibitor 47a
CID 5327325
Inhibitor 47b
CID 5327326
Inhibitor 67b
CID 5327327
Inhibitor 68b
CID 5327329
Inhibitor 69a
CID 5327330
Inhibitor 73
CID 5327335
5-[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-5-(thiophen-2-yl)pentyl)sulfamoyl]-2-hydroxybenzoic acid
CID 23645126

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]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]methylsulfamoyl]-2-hydroxybenzoic acid (CID 5327309) is 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-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]thiophen-2-yl]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]methylsulfamoyl]-2-hydroxybenzoic acid is O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl.
What is the InChIKey of 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is ZOVHWLRITDMPBF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23ClN2O9S3/c26-18-4-2-1-3-14(18)12-38-13-21(30)19(10-23(31)32)28-24(33)22-8-5-15(39-22)11-27-40(36,37)16-6-7-20(29)17(9-16)25(34)35/h1-9,19,27,29H,10-13H2,(H,28,33)(H,31,32)(H,34,35)/t19-/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]methylsulfamoyl]-2-hydroxybenzoic acid?
5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 627.12 g/mol, XLogP of 3.36, 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]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 5327309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).