3-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid

C20H16N2O4S — CID 1026629

IUPAC3-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid
SMILESO=C(Cc1cccs1)Nc1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C20H16N2O4S/c23-18(12-17-8-3-9-27-17)21-15-6-1-4-13(10-15)19(24)22-16-7-2-5-14(11-16)20(25)26/h1-11H,12H2,(H,21,23)(H,22,24)(H,25,26)
InChIKeyIFJKGCZABXVZEA-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.88
Rot. Bonds6

About 3-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid

3-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid (PubChem CID 1026629) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 3-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid
PubChem CID1026629
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name3-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid
SMILESO=C(Cc1cccs1)Nc1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C20H16N2O4S/c23-18(12-17-8-3-9-27-17)21-15-6-1-4-13(10-15)19(24)22-16-7-2-5-14(11-16)20(25)26/h1-11H,12H2,(H,21,23)(H,22,24)(H,25,26)
InChIKeyIFJKGCZABXVZEA-UHFFFAOYSA-N
XLogP3.88
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-benzoylphenyl)-2-thiophen-2-ylacetamide
CID 762458
3-acetamido-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]benzamide
CID 108541843
N-hydroxy-2-phenyl-2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]acetamide
CID 135320497
3-[(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 28778986
N-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]cyclopropanecarboxamide
CID 46570342
N-[2-(3-fluoroanilino)-2-oxoethyl]-2-thiophen-2-ylacetamide
CID 49335870
N-[3-(methoxymethyl)phenyl]-2-thiophen-2-ylacetamide
CID 33287828
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-2-thiophen-2-ylacetamide
CID 7516727
N-[6-(3-acetylanilino)-3-pyridinyl]-2-thiophen-2-ylacetamide
CID 113020325
N-[3-[[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926355
3-(3-thiophen-2-ylpropanoylamino)benzamide
CID 17436122
N-(1H-pyrazol-4-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 52723262

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid (CID 1026629) is 3-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid is O=C(Cc1cccs1)Nc1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid?
The InChIKey is IFJKGCZABXVZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c23-18(12-17-8-3-9-27-17)21-15-6-1-4-13(10-15)19(24)22-16-7-2-5-14(11-16)20(25)26/h1-11H,12H2,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 3-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid?
3-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid has a molecular weight of 380.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1026629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).