4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid

C13H10N2O5S — CID 63110714

IUPAC4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid
SMILESO=C(Cc1ccsc1)Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C13H10N2O5S/c16-12(5-8-3-4-21-7-8)14-11-6-9(15(19)20)1-2-10(11)13(17)18/h1-4,6-7H,5H2,(H,14,16)(H,17,18)
InChIKeyWWLWMIKEUODILH-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.54
Rot. Bonds5

About 4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid

4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid (PubChem CID 63110714) has the molecular formula C13H10N2O5S and a molecular weight of 306.30 g/mol. Its IUPAC name is 4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid
PubChem CID63110714
Molecular FormulaC13H10N2O5S
Molecular Weight306.30 g/mol
Exact Mass306.03
IUPAC Name4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid
SMILESO=C(Cc1ccsc1)Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C13H10N2O5S/c16-12(5-8-3-4-21-7-8)14-11-6-9(15(19)20)1-2-10(11)13(17)18/h1-4,6-7H,5H2,(H,14,16)(H,17,18)
InChIKeyWWLWMIKEUODILH-UHFFFAOYSA-N
XLogP2.54
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylbutanoylamino)-4-nitrobenzoic acid
CID 55177104
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2355473
2-(heptanoylamino)-4-nitrobenzoic acid
CID 63110783
4-nitro-2-(thiadiazole-4-carbonylamino)benzoic acid
CID 65214660
4-nitro-2-(prop-2-enoylamino)benzoic acid
CID 63110805
5-nitro-2-(thiophen-3-ylamino)benzoic acid
CID 66353952
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8611161
2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid
CID 63110771
2-(cyclopentanecarbonylamino)-4-nitrobenzoic acid
CID 63110863
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate
CID 5128347
4-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110767
2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid
CID 65199661

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid?
The IUPAC name of 4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid (CID 63110714) is 4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid.
What is the SMILES notation for 4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid?
The canonical SMILES for 4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid is O=C(Cc1ccsc1)Nc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid?
The InChIKey is WWLWMIKEUODILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5S/c16-12(5-8-3-4-21-7-8)14-11-6-9(15(19)20)1-2-10(11)13(17)18/h1-4,6-7H,5H2,(H,14,16)(H,17,18).
What are the key properties of 4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid?
4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid has a molecular weight of 306.30 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid is sourced from PubChem (CID 63110714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).