2-[butyl(thiophen-2-ylmethyl)amino]-5-[(4-methoxybenzoyl)amino]benzoic acid

C24H26N2O4S — CID 50807164

IUPAC2-[butyl(thiophen-2-ylmethyl)amino]-5-[(4-methoxybenzoyl)amino]benzoic acid
SMILESCCCCN(Cc1cccs1)c1ccc(NC(=O)c2ccc(OC)cc2)cc1C(=O)O
InChIInChI=1S/C24H26N2O4S/c1-3-4-13-26(16-20-6-5-14-31-20)22-12-9-18(15-21(22)24(28)29)25-23(27)17-7-10-19(30-2)11-8-17/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,25,27)(H,28,29)
InChIKeySBJMMYJHPUKKLI-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.51
Rot. Bonds10

About 2-[butyl(thiophen-2-ylmethyl)amino]-5-[(4-methoxybenzoyl)amino]benzoic acid

2-[butyl(thiophen-2-ylmethyl)amino]-5-[(4-methoxybenzoyl)amino]benzoic acid (PubChem CID 50807164) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[butyl(thiophen-2-ylmethyl)amino]-5-[(4-methoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[butyl(thiophen-2-ylmethyl)amino]-5-[(4-methoxybenzoyl)amino]benzoic acid
PubChem CID50807164
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name2-[butyl(thiophen-2-ylmethyl)amino]-5-[(4-methoxybenzoyl)amino]benzoic acid
SMILESCCCCN(Cc1cccs1)c1ccc(NC(=O)c2ccc(OC)cc2)cc1C(=O)O
InChIInChI=1S/C24H26N2O4S/c1-3-4-13-26(16-20-6-5-14-31-20)22-12-9-18(15-21(22)24(28)29)25-23(27)17-7-10-19(30-2)11-8-17/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,25,27)(H,28,29)
InChIKeySBJMMYJHPUKKLI-UHFFFAOYSA-N
XLogP5.51
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-chlorobenzoyl)amino]benzoic acid
CID 50807110
2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060548
2-[butyl(ethyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid
CID 50807321
4-methoxy-N-[3-methyl-4-[(2-thiophen-2-ylacetyl)amino]phenyl]benzamide
CID 17358957
N-[2-hydroxy-4-[(2-thiophen-2-ylacetyl)amino]phenyl]-4-methoxybenzamide
CID 6496844
N-[4-(dibutylsulfamoyl)phenyl]-4-methoxybenzamide
CID 4190675
5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060792
2-chloro-5-[[2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 84550439
2-(dipropylamino)-5-[(2-methylbenzoyl)amino]benzoic acid
CID 50807457
N-[4-(butylamino)phenyl]-4-methoxybenzamide
CID 112980225
2-(dimethylamino)-5-[(4-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide
CID 4638056
4-(diethylamino)-N-(4-methoxyphenyl)benzamide
CID 23965088

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(thiophen-2-ylmethyl)amino]-5-[(4-methoxybenzoyl)amino]benzoic acid?
The IUPAC name of 2-[butyl(thiophen-2-ylmethyl)amino]-5-[(4-methoxybenzoyl)amino]benzoic acid (CID 50807164) is 2-[butyl(thiophen-2-ylmethyl)amino]-5-[(4-methoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-[butyl(thiophen-2-ylmethyl)amino]-5-[(4-methoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 2-[butyl(thiophen-2-ylmethyl)amino]-5-[(4-methoxybenzoyl)amino]benzoic acid is CCCCN(Cc1cccs1)c1ccc(NC(=O)c2ccc(OC)cc2)cc1C(=O)O.
What is the InChIKey of 2-[butyl(thiophen-2-ylmethyl)amino]-5-[(4-methoxybenzoyl)amino]benzoic acid?
The InChIKey is SBJMMYJHPUKKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-3-4-13-26(16-20-6-5-14-31-20)22-12-9-18(15-21(22)24(28)29)25-23(27)17-7-10-19(30-2)11-8-17/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 2-[butyl(thiophen-2-ylmethyl)amino]-5-[(4-methoxybenzoyl)amino]benzoic acid?
2-[butyl(thiophen-2-ylmethyl)amino]-5-[(4-methoxybenzoyl)amino]benzoic acid has a molecular weight of 438.55 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(thiophen-2-ylmethyl)amino]-5-[(4-methoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 50807164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).