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

C23H23ClN2O3S — CID 50807110

IUPAC2-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-chlorobenzoyl)amino]benzoic acid
SMILESCCCCN(Cc1cccs1)c1ccc(NC(=O)c2ccccc2Cl)cc1C(=O)O
InChIInChI=1S/C23H23ClN2O3S/c1-2-3-12-26(15-17-7-6-13-30-17)21-11-10-16(14-19(21)23(28)29)25-22(27)18-8-4-5-9-20(18)24/h4-11,13-14H,2-3,12,15H2,1H3,(H,25,27)(H,28,29)
InChIKeyHNDOZSDQQCCQEZ-UHFFFAOYSA-N
MW442.97 g/mol
LogP6.16
Rot. Bonds9

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

2-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-chlorobenzoyl)amino]benzoic acid (PubChem CID 50807110) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is 2-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-chlorobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-chlorobenzoyl)amino]benzoic acid
PubChem CID50807110
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name2-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-chlorobenzoyl)amino]benzoic acid
SMILESCCCCN(Cc1cccs1)c1ccc(NC(=O)c2ccccc2Cl)cc1C(=O)O
InChIInChI=1S/C23H23ClN2O3S/c1-2-3-12-26(15-17-7-6-13-30-17)21-11-10-16(14-19(21)23(28)29)25-22(27)18-8-4-5-9-20(18)24/h4-11,13-14H,2-3,12,15H2,1H3,(H,25,27)(H,28,29)
InChIKeyHNDOZSDQQCCQEZ-UHFFFAOYSA-N
XLogP6.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-methoxybenzoyl)amino]benzoic acid
CID 50807164
2-[butyl(ethyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid
CID 50807321
2-(dipropylamino)-5-[(2-methylbenzoyl)amino]benzoic acid
CID 50807457
2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060548
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide
CID 42781945
2-[butyl(furan-2-ylmethyl)amino]-5-[(2-fluorobenzoyl)amino]-N-propylbenzamide
CID 3296802
N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide
CID 93128947
3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 55181040
5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid
CID 50766772
5-[(2-chlorobenzoyl)amino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060908
N-(3-acetyl-4-chlorophenyl)-2-chlorobenzamide
CID 22888926
2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid
CID 13212636

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-chlorobenzoyl)amino]benzoic acid?
The IUPAC name of 2-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-chlorobenzoyl)amino]benzoic acid (CID 50807110) is 2-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-chlorobenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-chlorobenzoyl)amino]benzoic acid?
The canonical SMILES for 2-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-chlorobenzoyl)amino]benzoic acid is CCCCN(Cc1cccs1)c1ccc(NC(=O)c2ccccc2Cl)cc1C(=O)O.
What is the InChIKey of 2-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-chlorobenzoyl)amino]benzoic acid?
The InChIKey is HNDOZSDQQCCQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-2-3-12-26(15-17-7-6-13-30-17)21-11-10-16(14-19(21)23(28)29)25-22(27)18-8-4-5-9-20(18)24/h4-11,13-14H,2-3,12,15H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 2-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-chlorobenzoyl)amino]benzoic acid?
2-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-chlorobenzoyl)amino]benzoic acid has a molecular weight of 442.97 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-chlorobenzoyl)amino]benzoic acid is sourced from PubChem (CID 50807110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).