4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid

C14H14N2O3S — CID 66387123

IUPAC4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid
SMILESCC(=O)Nc1ccsc1CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H14N2O3S/c1-9(17)16-12-6-7-20-13(12)8-15-11-4-2-10(3-5-11)14(18)19/h2-7,15H,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyTWUQZBOZRVIBSF-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.02
Rot. Bonds5

About 4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid

4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid (PubChem CID 66387123) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid
PubChem CID66387123
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid
SMILESCC(=O)Nc1ccsc1CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H14N2O3S/c1-9(17)16-12-6-7-20-13(12)8-15-11-4-2-10(3-5-11)14(18)19/h2-7,15H,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyTWUQZBOZRVIBSF-UHFFFAOYSA-N
XLogP3.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4-butylanilino)methyl]thiophen-3-yl]acetamide
CID 66387714
N-[2-[(thiophen-3-ylamino)methyl]thiophen-3-yl]acetamide
CID 66385011
4-[(3-aminothiophen-2-yl)methylamino]benzoic acid
CID 66387122
N-[2-[(3-fluoro-4-hydroxyanilino)methyl]thiophen-3-yl]acetamide
CID 66385208
3-[(3-acetamidothiophen-2-yl)methylamino]-N-methylbenzamide
CID 66385911
N-[2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]thiophen-3-yl]acetamide
CID 66387299
N-[2-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]thiophen-3-yl]acetamide
CID 106186084
N-[2-[(3-propan-2-ylanilino)methyl]thiophen-3-yl]acetamide
CID 66386116
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
3-[(3-acetamidothiophen-2-yl)methylamino]-4-chlorobenzamide
CID 66387930
N-[2-[(3-bromo-4-nitroanilino)methyl]thiophen-3-yl]acetamide
CID 82863772
N-[2-methyl-5-[(3-methylthiophen-2-yl)methylamino]phenyl]acetamide
CID 43735899

Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid?
The IUPAC name of 4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid (CID 66387123) is 4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid?
The canonical SMILES for 4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid is CC(=O)Nc1ccsc1CNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid?
The InChIKey is TWUQZBOZRVIBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-9(17)16-12-6-7-20-13(12)8-15-11-4-2-10(3-5-11)14(18)19/h2-7,15H,8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid?
4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid has a molecular weight of 290.34 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 66387123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).