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

C12H12N2O2S — CID 66387122

IUPAC4-[(3-aminothiophen-2-yl)methylamino]benzoic acid
SMILESNc1ccsc1CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H12N2O2S/c13-10-5-6-17-11(10)7-14-9-3-1-8(2-4-9)12(15)16/h1-6,14H,7,13H2,(H,15,16)
InChIKeyNYKBBNWKFUAWGQ-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.64
Rot. Bonds4

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

4-[(3-aminothiophen-2-yl)methylamino]benzoic acid (PubChem CID 66387122) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 4-[(3-aminothiophen-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(3-aminothiophen-2-yl)methylamino]benzoic acid
PubChem CID66387122
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name4-[(3-aminothiophen-2-yl)methylamino]benzoic acid
SMILESNc1ccsc1CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H12N2O2S/c13-10-5-6-17-11(10)7-14-9-3-1-8(2-4-9)12(15)16/h1-6,14H,7,13H2,(H,15,16)
InChIKeyNYKBBNWKFUAWGQ-UHFFFAOYSA-N
XLogP2.64
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(3-aminothiophen-2-yl)methylamino]benzoate
CID 66387124
2-[(4-tert-butylanilino)methyl]thiophen-3-amine
CID 66385089
4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid
CID 66387123
5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 66385758
2-[(4-chloroanilino)methyl]thiophen-3-amine
CID 66386898
4-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 62231543
2-[(4-ethylsulfonylanilino)methyl]thiophen-3-amine
CID 66385944
N-[4-[(3-aminothiophen-2-yl)methylamino]-2-methylphenyl]acetamide
CID 66386931
3-[(3-aminothiophen-2-yl)methylamino]-N-ethylbenzamide
CID 66385538
2-[(4-butylanilino)methyl]thiophen-3-amine
CID 66387516
methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate
CID 66386748
5-[(3-aminothiophen-2-yl)methylamino]isoindole-1,3-dione
CID 66385304

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminothiophen-2-yl)methylamino]benzoic acid?
The IUPAC name of 4-[(3-aminothiophen-2-yl)methylamino]benzoic acid (CID 66387122) is 4-[(3-aminothiophen-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(3-aminothiophen-2-yl)methylamino]benzoic acid?
The canonical SMILES for 4-[(3-aminothiophen-2-yl)methylamino]benzoic acid is Nc1ccsc1CNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-aminothiophen-2-yl)methylamino]benzoic acid?
The InChIKey is NYKBBNWKFUAWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c13-10-5-6-17-11(10)7-14-9-3-1-8(2-4-9)12(15)16/h1-6,14H,7,13H2,(H,15,16).
What are the key properties of 4-[(3-aminothiophen-2-yl)methylamino]benzoic acid?
4-[(3-aminothiophen-2-yl)methylamino]benzoic acid has a molecular weight of 248.31 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminothiophen-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 66387122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).