2-amino-4-(1-benzothiophen-5-ylamino)benzoic acid

C15H12N2O2S — CID 104500715

IUPAC2-amino-4-(1-benzothiophen-5-ylamino)benzoic acid
SMILESNc1cc(Nc2ccc3sccc3c2)ccc1C(=O)O
InChIInChI=1S/C15H12N2O2S/c16-13-8-11(1-3-12(13)15(18)19)17-10-2-4-14-9(7-10)5-6-20-14/h1-8,17H,16H2,(H,18,19)
InChIKeyOSGYEKHPXZOTHS-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.93
Rot. Bonds3

About 2-amino-4-(1-benzothiophen-5-ylamino)benzoic acid

2-amino-4-(1-benzothiophen-5-ylamino)benzoic acid (PubChem CID 104500715) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-amino-4-(1-benzothiophen-5-ylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(1-benzothiophen-5-ylamino)benzoic acid
PubChem CID104500715
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name2-amino-4-(1-benzothiophen-5-ylamino)benzoic acid
SMILESNc1cc(Nc2ccc3sccc3c2)ccc1C(=O)O
InChIInChI=1S/C15H12N2O2S/c16-13-8-11(1-3-12(13)15(18)19)17-10-2-4-14-9(7-10)5-6-20-14/h1-8,17H,16H2,(H,18,19)
InChIKeyOSGYEKHPXZOTHS-UHFFFAOYSA-N
XLogP3.93
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.93
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

2-amino-4-(4-bromoanilino)benzoic acid
CID 104500151
6-(1-benzothiophen-5-ylamino)pyridazine-3-carboxylic acid
CID 65450510
2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic acid
CID 83206087
5-(1-benzothiophen-5-ylamino)furan-2-carboxylic acid
CID 65450512
2-amino-N-(1-benzothiophen-5-yl)-4-methoxybenzamide
CID 115412638
2-N-(1-benzothiophen-5-yl)benzene-1,2-diamine
CID 65475625
2-(1-benzothiophen-5-ylamino)propanoic acid
CID 65475467
5-amino-2-(1-benzothiophen-5-ylamino)-3-chlorobenzamide
CID 107196129
3-amino-N-(1-benzothiophen-5-yl)-4-bromobenzamide
CID 62057837
methyl 2-amino-3-(1-benzothiophen-5-ylamino)benzoate
CID 115546387
2-(1-benzothiophen-5-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570081
5-amino-N-(1-benzothiophen-5-yl)-2,4-difluorobenzamide
CID 65474617

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1-benzothiophen-5-ylamino)benzoic acid?
The IUPAC name of 2-amino-4-(1-benzothiophen-5-ylamino)benzoic acid (CID 104500715) is 2-amino-4-(1-benzothiophen-5-ylamino)benzoic acid.
What is the SMILES notation for 2-amino-4-(1-benzothiophen-5-ylamino)benzoic acid?
The canonical SMILES for 2-amino-4-(1-benzothiophen-5-ylamino)benzoic acid is Nc1cc(Nc2ccc3sccc3c2)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-(1-benzothiophen-5-ylamino)benzoic acid?
The InChIKey is OSGYEKHPXZOTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c16-13-8-11(1-3-12(13)15(18)19)17-10-2-4-14-9(7-10)5-6-20-14/h1-8,17H,16H2,(H,18,19).
What are the key properties of 2-amino-4-(1-benzothiophen-5-ylamino)benzoic acid?
2-amino-4-(1-benzothiophen-5-ylamino)benzoic acid has a molecular weight of 284.34 g/mol, XLogP of 3.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-benzothiophen-5-ylamino)benzoic acid is sourced from PubChem (CID 104500715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).