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

C25H23ClN2O9S3 — CID 5327329

IUPAC5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-3-yl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cs1)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C25H23ClN2O9S3/c26-18-4-2-1-3-15(18)12-38-13-21(30)19(9-23(31)32)28-24(33)22-7-14(11-39-22)10-27-40(36,37)16-5-6-20(29)17(8-16)25(34)35/h1-8,11,19,27,29H,9-10,12-13H2,(H,28,33)(H,31,32)(H,34,35)/t19-/m0/s1
InChIKeyUVOJEXKUDHCDHQ-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-3-yl]methylsulfamoyl]-2-hydroxybenzoic acid

5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-3-yl]methylsulfamoyl]-2-hydroxybenzoic acid (PubChem CID 5327329) 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-3-yl]methylsulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-3-yl]methylsulfamoyl]-2-hydroxybenzoic acid
PubChem CID5327329
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-3-yl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cs1)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C25H23ClN2O9S3/c26-18-4-2-1-3-15(18)12-38-13-21(30)19(9-23(31)32)28-24(33)22-7-14(11-39-22)10-27-40(36,37)16-5-6-20(29)17(8-16)25(34)35/h1-8,11,19,27,29H,9-10,12-13H2,(H,28,33)(H,31,32)(H,34,35)/t19-/m0/s1
InChIKeyUVOJEXKUDHCDHQ-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-3-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]thiophen-3-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-3-yl]methylsulfamoyl]-2-hydroxybenzoic acid (CID 5327329) is 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-3-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-3-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-3-yl]methylsulfamoyl]-2-hydroxybenzoic acid is O=C(O)C[C@H](NC(=O)c1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cs1)C(=O)CSCc1ccccc1Cl.
What is the InChIKey of 5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-3-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is UVOJEXKUDHCDHQ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23ClN2O9S3/c26-18-4-2-1-3-15(18)12-38-13-21(30)19(9-23(31)32)28-24(33)22-7-14(11-39-22)10-27-40(36,37)16-5-6-20(29)17(8-16)25(34)35/h1-8,11,19,27,29H,9-10,12-13H2,(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-3-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
5-[[5-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]thiophen-3-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-3-yl]methylsulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 5327329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).