2-amino-3-(thiophene-3-carbonyl)benzoic acid

C12H9NO3S — CID 70497856

IUPAC2-amino-3-(thiophene-3-carbonyl)benzoic acid
SMILESNc1c(C(=O)O)cccc1C(=O)c1ccsc1
InChIInChI=1S/C12H9NO3S/c13-10-8(2-1-3-9(10)12(15)16)11(14)7-4-5-17-6-7/h1-6H,13H2,(H,15,16)
InChIKeyQIHKBOWDFDEYEJ-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.26
Rot. Bonds3

About 2-amino-3-(thiophene-3-carbonyl)benzoic acid

2-amino-3-(thiophene-3-carbonyl)benzoic acid (PubChem CID 70497856) has the molecular formula C12H9NO3S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-amino-3-(thiophene-3-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(thiophene-3-carbonyl)benzoic acid
PubChem CID70497856
Molecular FormulaC12H9NO3S
Molecular Weight247.28 g/mol
Exact Mass247.03
IUPAC Name2-amino-3-(thiophene-3-carbonyl)benzoic acid
SMILESNc1c(C(=O)O)cccc1C(=O)c1ccsc1
InChIInChI=1S/C12H9NO3S/c13-10-8(2-1-3-9(10)12(15)16)11(14)7-4-5-17-6-7/h1-6H,13H2,(H,15,16)
InChIKeyQIHKBOWDFDEYEJ-UHFFFAOYSA-N
XLogP2.26
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
2-amino-3-(thiophen-3-ylamino)benzoic acid
CID 115546471
(2-fluoro-3-methylphenyl)-thiophen-3-ylmethanone
CID 114975244
(2-benzylphenyl)-thiophen-3-ylmethanone
CID 125474100
2-amino-3-(2,6-dimethoxybenzoyl)benzoic acid
CID 67694082
ethyl 2-[2-(thiophene-3-carbonyl)phenyl]acetate
CID 72946219
(7-bromo-1-benzothiophen-3-yl)-thiophen-3-ylmethanone
CID 81142488
pyrimidin-2-yl(thiophen-3-yl)methanone
CID 65100047
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
2-amino-3-methylbenzoic acid;azane
CID 69400013
2-amino-3-(3-oxobutanoyl)benzoic acid
CID 154106250
2-amino-3-phenylsulfanylbenzoic acid
CID 115547407

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(thiophene-3-carbonyl)benzoic acid?
The IUPAC name of 2-amino-3-(thiophene-3-carbonyl)benzoic acid (CID 70497856) is 2-amino-3-(thiophene-3-carbonyl)benzoic acid.
What is the SMILES notation for 2-amino-3-(thiophene-3-carbonyl)benzoic acid?
The canonical SMILES for 2-amino-3-(thiophene-3-carbonyl)benzoic acid is Nc1c(C(=O)O)cccc1C(=O)c1ccsc1.
What is the InChIKey of 2-amino-3-(thiophene-3-carbonyl)benzoic acid?
The InChIKey is QIHKBOWDFDEYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S/c13-10-8(2-1-3-9(10)12(15)16)11(14)7-4-5-17-6-7/h1-6H,13H2,(H,15,16).
What are the key properties of 2-amino-3-(thiophene-3-carbonyl)benzoic acid?
2-amino-3-(thiophene-3-carbonyl)benzoic acid has a molecular weight of 247.28 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(thiophene-3-carbonyl)benzoic acid is sourced from PubChem (CID 70497856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).