5-amino-2-[(3-ethylthiophene-2-carbonyl)-methylamino]benzoic acid

C15H16N2O3S — CID 79973489

IUPAC5-amino-2-[(3-ethylthiophene-2-carbonyl)-methylamino]benzoic acid
SMILESCCc1ccsc1C(=O)N(C)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C15H16N2O3S/c1-3-9-6-7-21-13(9)14(18)17(2)12-5-4-10(16)8-11(12)15(19)20/h4-8H,3,16H2,1-2H3,(H,19,20)
InChIKeyRYHPQUYWSDJMEL-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.87
Rot. Bonds4

About 5-amino-2-[(3-ethylthiophene-2-carbonyl)-methylamino]benzoic acid

5-amino-2-[(3-ethylthiophene-2-carbonyl)-methylamino]benzoic acid (PubChem CID 79973489) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 5-amino-2-[(3-ethylthiophene-2-carbonyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[(3-ethylthiophene-2-carbonyl)-methylamino]benzoic acid
PubChem CID79973489
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name5-amino-2-[(3-ethylthiophene-2-carbonyl)-methylamino]benzoic acid
SMILESCCc1ccsc1C(=O)N(C)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C15H16N2O3S/c1-3-9-6-7-21-13(9)14(18)17(2)12-5-4-10(16)8-11(12)15(19)20/h4-8H,3,16H2,1-2H3,(H,19,20)
InChIKeyRYHPQUYWSDJMEL-UHFFFAOYSA-N
XLogP2.87
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Thiophene-2-amido)benzoic acid
CID 643302
4-Methyl-3-[(thiophen-2-ylcarbonyl)amino]benzoic acid
CID 743768
2-(N-methylthiophene-2-amido)benzoic acid
CID 750789
2-(thiophen-3-ylmethylamino)benzoic Acid
CID 1939718
Ethyl 2-(4-morpholinyl)-5-[(2-thienylmethyl)amino]benzoate
CID 3162053
Ethyl 2-morpholin-4-yl-5-(2-thienylcarbonylamino)benzoate
CID 3163308
4-Methyl-3-{[(5-methyl-2-thienyl)methyl]amino}benzoic acid
CID 6492093
(E)-3-(2-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)acetamido)benzoic acid
CID 2067498
Methyl 3-{[(1-butyl-2-hydroxy-4-oxo-1,4-dihydroquinolin-3-yl)carbonyl]amino}thiophene-2-carboxylate
CID 54681785
2-{[(Phenylthio)acetyl]amino}benzoic acid
CID 882553
3-[(4-Methylbenzoyl)amino]-2-thiophene-carboxylic acid
CID 1485385
(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 5-amino-2-[(3-ethylthiophene-2-carbonyl)-methylamino]benzoic acid?
The IUPAC name of 5-amino-2-[(3-ethylthiophene-2-carbonyl)-methylamino]benzoic acid (CID 79973489) is 5-amino-2-[(3-ethylthiophene-2-carbonyl)-methylamino]benzoic acid.
What is the SMILES notation for 5-amino-2-[(3-ethylthiophene-2-carbonyl)-methylamino]benzoic acid?
The canonical SMILES for 5-amino-2-[(3-ethylthiophene-2-carbonyl)-methylamino]benzoic acid is CCc1ccsc1C(=O)N(C)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-[(3-ethylthiophene-2-carbonyl)-methylamino]benzoic acid?
The InChIKey is RYHPQUYWSDJMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-3-9-6-7-21-13(9)14(18)17(2)12-5-4-10(16)8-11(12)15(19)20/h4-8H,3,16H2,1-2H3,(H,19,20).
What are the key properties of 5-amino-2-[(3-ethylthiophene-2-carbonyl)-methylamino]benzoic acid?
5-amino-2-[(3-ethylthiophene-2-carbonyl)-methylamino]benzoic acid has a molecular weight of 304.37 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(3-ethylthiophene-2-carbonyl)-methylamino]benzoic acid is sourced from PubChem (CID 79973489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).