4-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid

C20H16N2O4S — CID 1026571

IUPAC4-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid
SMILESO=C(Cc1cccs1)Nc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C20H16N2O4S/c23-18(12-17-5-2-10-27-17)21-16-4-1-3-14(11-16)19(24)22-15-8-6-13(7-9-15)20(25)26/h1-11H,12H2,(H,21,23)(H,22,24)(H,25,26)
InChIKeyLXEUBHSFTPRADX-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.88
Rot. Bonds6

About 4-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid

4-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid (PubChem CID 1026571) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid
PubChem CID1026571
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name4-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid
SMILESO=C(Cc1cccs1)Nc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C20H16N2O4S/c23-18(12-17-5-2-10-27-17)21-16-4-1-3-14(11-16)19(24)22-15-8-6-13(7-9-15)20(25)26/h1-11H,12H2,(H,21,23)(H,22,24)(H,25,26)
InChIKeyLXEUBHSFTPRADX-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

4-(Thiophene-2-amido)benzoic acid
CID 746807
4-[(Thiophen-2-ylmethyl)-amino]-benzoic acid
CID 744861
2-(Thiophene-2-amido)benzoic acid
CID 643302
3-[(4-phenylphenyl)carbamoyl]thiophene-2-carboxylic Acid
CID 9861992
4-[(4-Phenylphenyl)carbamoyl]thiophene-3-carboxylic acid
CID 23647302
Ethyl 4-[(thiophen-2-ylacetyl)amino]benzoate
CID 779619
4-Methyl-3-[(thiophen-2-ylcarbonyl)amino]benzoic acid
CID 743768
N-{4-[(4-hydroxyphenyl)carbamoyl]phenyl}thiophene-2-carboxamide
CID 880338
Propyl 4-{[3-(2-thienyl)acryloyl]amino}benzoate
CID 2166331
4-[[(3-Methyl-2-thienyl)carbonyl]amino]benzoic acid
CID 3236748
4-(2-Thiophen-2-yl-acetylamino)-benzoic acid
CID 649392
(Z)-3-(3-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)propanamido)benzoic acid
CID 1584557

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid (CID 1026571) is 4-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid is O=C(Cc1cccs1)Nc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid?
The InChIKey is LXEUBHSFTPRADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c23-18(12-17-5-2-10-27-17)21-16-4-1-3-14(11-16)19(24)22-15-8-6-13(7-9-15)20(25)26/h1-11H,12H2,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 4-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid?
4-[[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 4-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1026571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).