3-[[5-(benzenesulfonamidomethyl)thiophene-2-carbonyl]amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoic acid

C24H23ClN2O6S3 — CID 10209949

IUPAC3-[[5-(benzenesulfonamidomethyl)thiophene-2-carbonyl]amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(CNS(=O)(=O)c2ccccc2)s1)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C24H23ClN2O6S3/c25-19-9-5-4-6-16(19)14-34-15-21(28)20(12-23(29)30)27-24(31)22-11-10-17(35-22)13-26-36(32,33)18-7-2-1-3-8-18/h1-11,20,26H,12-15H2,(H,27,31)(H,29,30)
InChIKeyOEBJUDGECLJUTH-UHFFFAOYSA-N
MW567.11 g/mol
LogP3.96
Rot. Bonds13

About 3-[[5-(benzenesulfonamidomethyl)thiophene-2-carbonyl]amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoic acid

3-[[5-(benzenesulfonamidomethyl)thiophene-2-carbonyl]amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoic acid (PubChem CID 10209949) has the molecular formula C24H23ClN2O6S3 and a molecular weight of 567.11 g/mol. Its IUPAC name is 3-[[5-(benzenesulfonamidomethyl)thiophene-2-carbonyl]amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[5-(benzenesulfonamidomethyl)thiophene-2-carbonyl]amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoic acid
PubChem CID10209949
Molecular FormulaC24H23ClN2O6S3
Molecular Weight567.11 g/mol
Exact Mass566.04
IUPAC Name3-[[5-(benzenesulfonamidomethyl)thiophene-2-carbonyl]amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(CNS(=O)(=O)c2ccccc2)s1)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C24H23ClN2O6S3/c25-19-9-5-4-6-16(19)14-34-15-21(28)20(12-23(29)30)27-24(31)22-11-10-17(35-22)13-26-36(32,33)18-7-2-1-3-8-18/h1-11,20,26H,12-15H2,(H,27,31)(H,29,30)
InChIKeyOEBJUDGECLJUTH-UHFFFAOYSA-N
XLogP3.96
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.11
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(benzenesulfonamidomethyl)thiophene-2-carbonyl]amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The IUPAC name of 3-[[5-(benzenesulfonamidomethyl)thiophene-2-carbonyl]amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoic acid (CID 10209949) is 3-[[5-(benzenesulfonamidomethyl)thiophene-2-carbonyl]amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoic acid.
What is the SMILES notation for 3-[[5-(benzenesulfonamidomethyl)thiophene-2-carbonyl]amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The canonical SMILES for 3-[[5-(benzenesulfonamidomethyl)thiophene-2-carbonyl]amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoic acid is O=C(O)CC(NC(=O)c1ccc(CNS(=O)(=O)c2ccccc2)s1)C(=O)CSCc1ccccc1Cl.
What is the InChIKey of 3-[[5-(benzenesulfonamidomethyl)thiophene-2-carbonyl]amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoic acid?
The InChIKey is OEBJUDGECLJUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O6S3/c25-19-9-5-4-6-16(19)14-34-15-21(28)20(12-23(29)30)27-24(31)22-11-10-17(35-22)13-26-36(32,33)18-7-2-1-3-8-18/h1-11,20,26H,12-15H2,(H,27,31)(H,29,30).
What are the key properties of 3-[[5-(benzenesulfonamidomethyl)thiophene-2-carbonyl]amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoic acid?
3-[[5-(benzenesulfonamidomethyl)thiophene-2-carbonyl]amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoic acid has a molecular weight of 567.11 g/mol, XLogP of 3.96, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(benzenesulfonamidomethyl)thiophene-2-carbonyl]amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoic acid is sourced from PubChem (CID 10209949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).