2-(butylcarbamoyl)-6-(2-carboxyphenyl)sulfanyl-4-phenylsulfanylbenzoic acid

C25H23NO5S2 — CID 70430590

IUPAC2-(butylcarbamoyl)-6-(2-carboxyphenyl)sulfanyl-4-phenylsulfanylbenzoic acid
SMILESCCCCNC(=O)c1cc(Sc2ccccc2)cc(Sc2ccccc2C(=O)O)c1C(=O)O
InChIInChI=1S/C25H23NO5S2/c1-2-3-13-26-23(27)19-14-17(32-16-9-5-4-6-10-16)15-21(22(19)25(30)31)33-20-12-8-7-11-18(20)24(28)29/h4-12,14-15H,2-3,13H2,1H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyAOBTYOWWVWYCSK-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.92
Rot. Bonds10

About 2-(butylcarbamoyl)-6-(2-carboxyphenyl)sulfanyl-4-phenylsulfanylbenzoic acid

2-(butylcarbamoyl)-6-(2-carboxyphenyl)sulfanyl-4-phenylsulfanylbenzoic acid (PubChem CID 70430590) has the molecular formula C25H23NO5S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-(butylcarbamoyl)-6-(2-carboxyphenyl)sulfanyl-4-phenylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-(butylcarbamoyl)-6-(2-carboxyphenyl)sulfanyl-4-phenylsulfanylbenzoic acid
PubChem CID70430590
Molecular FormulaC25H23NO5S2
Molecular Weight481.60 g/mol
Exact Mass481.10
IUPAC Name2-(butylcarbamoyl)-6-(2-carboxyphenyl)sulfanyl-4-phenylsulfanylbenzoic acid
SMILESCCCCNC(=O)c1cc(Sc2ccccc2)cc(Sc2ccccc2C(=O)O)c1C(=O)O
InChIInChI=1S/C25H23NO5S2/c1-2-3-13-26-23(27)19-14-17(32-16-9-5-4-6-10-16)15-21(22(19)25(30)31)33-20-12-8-7-11-18(20)24(28)29/h4-12,14-15H,2-3,13H2,1H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyAOBTYOWWVWYCSK-UHFFFAOYSA-N
XLogP5.92
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 59510338
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2-(nonylcarbamoyl)benzoic acid
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N-butyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide
CID 126508306
N-hexyl-2-phenylsulfanylpyridine-3-carboxamide
CID 32647200
N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 5123222
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
2-hydroxy-2-methyl-3-[(2-phenylsulfanylbenzoyl)amino]propanoic acid
CID 154862376
2-(4-pentanoylphenyl)sulfanylbenzoic acid
CID 125468389
4,6-dibromo-1-N,3-N-dibutylbenzene-1,3-dicarboxamide
CID 57338151
N-butyl-2-phenylbenzamide
CID 21064565

Frequently Asked Questions

What is the IUPAC name of 2-(butylcarbamoyl)-6-(2-carboxyphenyl)sulfanyl-4-phenylsulfanylbenzoic acid?
The IUPAC name of 2-(butylcarbamoyl)-6-(2-carboxyphenyl)sulfanyl-4-phenylsulfanylbenzoic acid (CID 70430590) is 2-(butylcarbamoyl)-6-(2-carboxyphenyl)sulfanyl-4-phenylsulfanylbenzoic acid.
What is the SMILES notation for 2-(butylcarbamoyl)-6-(2-carboxyphenyl)sulfanyl-4-phenylsulfanylbenzoic acid?
The canonical SMILES for 2-(butylcarbamoyl)-6-(2-carboxyphenyl)sulfanyl-4-phenylsulfanylbenzoic acid is CCCCNC(=O)c1cc(Sc2ccccc2)cc(Sc2ccccc2C(=O)O)c1C(=O)O.
What is the InChIKey of 2-(butylcarbamoyl)-6-(2-carboxyphenyl)sulfanyl-4-phenylsulfanylbenzoic acid?
The InChIKey is AOBTYOWWVWYCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S2/c1-2-3-13-26-23(27)19-14-17(32-16-9-5-4-6-10-16)15-21(22(19)25(30)31)33-20-12-8-7-11-18(20)24(28)29/h4-12,14-15H,2-3,13H2,1H3,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-(butylcarbamoyl)-6-(2-carboxyphenyl)sulfanyl-4-phenylsulfanylbenzoic acid?
2-(butylcarbamoyl)-6-(2-carboxyphenyl)sulfanyl-4-phenylsulfanylbenzoic acid has a molecular weight of 481.60 g/mol, XLogP of 5.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylcarbamoyl)-6-(2-carboxyphenyl)sulfanyl-4-phenylsulfanylbenzoic acid is sourced from PubChem (CID 70430590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).