2-[[5-[(3-methyl-4-phenylthiophen-2-yl)amino]-5-oxopentyl]carbamoyl]benzoic acid

C24H24N2O4S — CID 67165603

IUPAC2-[[5-[(3-methyl-4-phenylthiophen-2-yl)amino]-5-oxopentyl]carbamoyl]benzoic acid
SMILESCc1c(-c2ccccc2)csc1NC(=O)CCCCNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C24H24N2O4S/c1-16-20(17-9-3-2-4-10-17)15-31-23(16)26-21(27)13-7-8-14-25-22(28)18-11-5-6-12-19(18)24(29)30/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyFKPPFDMSMJENDZ-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.96
Rot. Bonds9

About 2-[[5-[(3-methyl-4-phenylthiophen-2-yl)amino]-5-oxopentyl]carbamoyl]benzoic acid

2-[[5-[(3-methyl-4-phenylthiophen-2-yl)amino]-5-oxopentyl]carbamoyl]benzoic acid (PubChem CID 67165603) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[[5-[(3-methyl-4-phenylthiophen-2-yl)amino]-5-oxopentyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-[(3-methyl-4-phenylthiophen-2-yl)amino]-5-oxopentyl]carbamoyl]benzoic acid
PubChem CID67165603
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name2-[[5-[(3-methyl-4-phenylthiophen-2-yl)amino]-5-oxopentyl]carbamoyl]benzoic acid
SMILESCc1c(-c2ccccc2)csc1NC(=O)CCCCNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C24H24N2O4S/c1-16-20(17-9-3-2-4-10-17)15-31-23(16)26-21(27)13-7-8-14-25-22(28)18-11-5-6-12-19(18)24(29)30/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyFKPPFDMSMJENDZ-UHFFFAOYSA-N
XLogP4.96
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688
2-[(4-methoxy-4-oxobutyl)carbamoyl]benzoic acid
CID 60662850
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-(4-methylsulfanylbutylcarbamoyl)benzoic acid
CID 113487285
sodium 6-[(2-carboxybenzoyl)amino]hexaneperoxoate
CID 87060906
4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid
CID 28859727
N-butyl-2-phenylbenzamide
CID 21064565
N,N'-bis[2-(butylcarbamoyl)phenyl]hexanediamide
CID 17149668
N-butyl-2-hydroxy-3-phenylbenzamide
CID 8579
2-hydroxy-N-[8-(methylamino)-8-oxooctyl]benzamide
CID 167022462
12-[(2-methylbenzoyl)amino]dodecanoic acid
CID 10759093

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-methyl-4-phenylthiophen-2-yl)amino]-5-oxopentyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[5-[(3-methyl-4-phenylthiophen-2-yl)amino]-5-oxopentyl]carbamoyl]benzoic acid (CID 67165603) is 2-[[5-[(3-methyl-4-phenylthiophen-2-yl)amino]-5-oxopentyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[5-[(3-methyl-4-phenylthiophen-2-yl)amino]-5-oxopentyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[5-[(3-methyl-4-phenylthiophen-2-yl)amino]-5-oxopentyl]carbamoyl]benzoic acid is Cc1c(-c2ccccc2)csc1NC(=O)CCCCNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[5-[(3-methyl-4-phenylthiophen-2-yl)amino]-5-oxopentyl]carbamoyl]benzoic acid?
The InChIKey is FKPPFDMSMJENDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-16-20(17-9-3-2-4-10-17)15-31-23(16)26-21(27)13-7-8-14-25-22(28)18-11-5-6-12-19(18)24(29)30/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 2-[[5-[(3-methyl-4-phenylthiophen-2-yl)amino]-5-oxopentyl]carbamoyl]benzoic acid?
2-[[5-[(3-methyl-4-phenylthiophen-2-yl)amino]-5-oxopentyl]carbamoyl]benzoic acid has a molecular weight of 436.53 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-methyl-4-phenylthiophen-2-yl)amino]-5-oxopentyl]carbamoyl]benzoic acid is sourced from PubChem (CID 67165603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).