4-chloro-3-[[2-(thiophen-2-ylmethylamino)acetyl]amino]benzoic acid

C14H13ClN2O3S — CID 103237382

IUPAC4-chloro-3-[[2-(thiophen-2-ylmethylamino)acetyl]amino]benzoic acid
SMILESO=C(CNCc1cccs1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H13ClN2O3S/c15-11-4-3-9(14(19)20)6-12(11)17-13(18)8-16-7-10-2-1-5-21-10/h1-6,16H,7-8H2,(H,17,18)(H,19,20)
InChIKeyBQVNUNSRSKCWJC-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.83
Rot. Bonds6

About 4-chloro-3-[[2-(thiophen-2-ylmethylamino)acetyl]amino]benzoic acid

4-chloro-3-[[2-(thiophen-2-ylmethylamino)acetyl]amino]benzoic acid (PubChem CID 103237382) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 4-chloro-3-[[2-(thiophen-2-ylmethylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-(thiophen-2-ylmethylamino)acetyl]amino]benzoic acid
PubChem CID103237382
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name4-chloro-3-[[2-(thiophen-2-ylmethylamino)acetyl]amino]benzoic acid
SMILESO=C(CNCc1cccs1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H13ClN2O3S/c15-11-4-3-9(14(19)20)6-12(11)17-13(18)8-16-7-10-2-1-5-21-10/h1-6,16H,7-8H2,(H,17,18)(H,19,20)
InChIKeyBQVNUNSRSKCWJC-UHFFFAOYSA-N
XLogP2.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid
CID 103253128
N-(4-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 43242501
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869
3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid
CID 106178119
4-chloro-N-(2-methylphenyl)-3-[(2-thiophen-2-ylacetyl)amino]benzamide
CID 7312069
4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid
CID 103235957
4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid
CID 103244317
4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid
CID 103230103
4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid
CID 103251048
4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid
CID 106215260
N-(5-bromo-2-chlorophenyl)-2-thiophen-2-ylacetamide
CID 62908415
4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid
CID 103231105

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-(thiophen-2-ylmethylamino)acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-(thiophen-2-ylmethylamino)acetyl]amino]benzoic acid (CID 103237382) is 4-chloro-3-[[2-(thiophen-2-ylmethylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-(thiophen-2-ylmethylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-(thiophen-2-ylmethylamino)acetyl]amino]benzoic acid is O=C(CNCc1cccs1)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[2-(thiophen-2-ylmethylamino)acetyl]amino]benzoic acid?
The InChIKey is BQVNUNSRSKCWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c15-11-4-3-9(14(19)20)6-12(11)17-13(18)8-16-7-10-2-1-5-21-10/h1-6,16H,7-8H2,(H,17,18)(H,19,20).
What are the key properties of 4-chloro-3-[[2-(thiophen-2-ylmethylamino)acetyl]amino]benzoic acid?
4-chloro-3-[[2-(thiophen-2-ylmethylamino)acetyl]amino]benzoic acid has a molecular weight of 324.79 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-(thiophen-2-ylmethylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 103237382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).