4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid

C13H14N2O2S — CID 82785458

IUPAC4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid
SMILESCC(Nc1cc(C(=O)O)ccc1N)c1cccs1
InChIInChI=1S/C13H14N2O2S/c1-8(12-3-2-6-18-12)15-11-7-9(13(16)17)4-5-10(11)14/h2-8,15H,14H2,1H3,(H,16,17)
InChIKeyUTKJFHKMMLPVKM-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.20
Rot. Bonds4

About 4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid

4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid (PubChem CID 82785458) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid
PubChem CID82785458
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid
SMILESCC(Nc1cc(C(=O)O)ccc1N)c1cccs1
InChIInChI=1S/C13H14N2O2S/c1-8(12-3-2-6-18-12)15-11-7-9(13(16)17)4-5-10(11)14/h2-8,15H,14H2,1H3,(H,16,17)
InChIKeyUTKJFHKMMLPVKM-UHFFFAOYSA-N
XLogP3.20
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate
CID 82785539
2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
CID 43534396
3-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]benzoic acid
CID 51704015
4-amino-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]benzamide
CID 81408416
4-amino-N-methyl-3-(1-thiophen-2-ylbutylamino)benzamide
CID 63357349
2-methyl-3-(1-thiophen-2-ylethylamino)benzoic acid
CID 43737318
4-amino-3-fluoro-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 81408321
5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
CID 43399527
4-bromo-5-fluoro-2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
CID 116735510
2-methylsulfanyl-6-(1-thiophen-2-ylethylamino)benzoic acid
CID 113386093
2-methyl-1-N-(1-thiophen-2-ylethyl)benzene-1,4-diamine
CID 43534379
methyl 3-amino-2-(1-thiophen-2-ylethylamino)benzoate
CID 112578112

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid?
The IUPAC name of 4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid (CID 82785458) is 4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid.
What is the SMILES notation for 4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid?
The canonical SMILES for 4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid is CC(Nc1cc(C(=O)O)ccc1N)c1cccs1.
What is the InChIKey of 4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid?
The InChIKey is UTKJFHKMMLPVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-8(12-3-2-6-18-12)15-11-7-9(13(16)17)4-5-10(11)14/h2-8,15H,14H2,1H3,(H,16,17).
What are the key properties of 4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid?
4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid has a molecular weight of 262.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid is sourced from PubChem (CID 82785458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).