2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid

C13H10N2O5S — CID 63110771

IUPAC2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid
SMILESCc1ccsc1C(=O)Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C13H10N2O5S/c1-7-4-5-21-11(7)12(16)14-10-6-8(15(19)20)2-3-9(10)13(17)18/h2-6H,1H3,(H,14,16)(H,17,18)
InChIKeyGIVXPDHFMZWRFS-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.92
Rot. Bonds4

About 2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid

2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid (PubChem CID 63110771) has the molecular formula C13H10N2O5S and a molecular weight of 306.30 g/mol. Its IUPAC name is 2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid
PubChem CID63110771
Molecular FormulaC13H10N2O5S
Molecular Weight306.30 g/mol
Exact Mass306.03
IUPAC Name2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid
SMILESCc1ccsc1C(=O)Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C13H10N2O5S/c1-7-4-5-21-11(7)12(16)14-10-6-8(15(19)20)2-3-9(10)13(17)18/h2-6H,1H3,(H,14,16)(H,17,18)
InChIKeyGIVXPDHFMZWRFS-UHFFFAOYSA-N
XLogP2.92
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.92
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-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid
CID 65199661
2-[(3-methylthiophene-2-carbonyl)amino]benzoic acid
CID 24708997
4-nitro-2-(prop-2-enoylamino)benzoic acid
CID 63110805
4-nitro-2-(pyridine-4-carbonylamino)benzoic acid
CID 63111000
[2-(methylcarbamoyl)-5-nitrophenyl]carbamic acid
CID 170316212
4-nitro-2-(thiadiazole-4-carbonylamino)benzoic acid
CID 65214660
2-(2-methylbutanoylamino)-4-nitrobenzoic acid
CID 55177104
4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 63110714
2-[(3-methylfuran-2-carbonyl)amino]-5-nitrobenzoic acid
CID 16775849
2-(cyclopentanecarbonylamino)-4-nitrobenzoic acid
CID 63110863
N-(2-acetyl-5-nitrophenyl)benzamide
CID 154214171
2-(1-aminoethylamino)-4-nitrobenzoic acid
CID 18422645

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid?
The IUPAC name of 2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid (CID 63110771) is 2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid is Cc1ccsc1C(=O)Nc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid?
The InChIKey is GIVXPDHFMZWRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5S/c1-7-4-5-21-11(7)12(16)14-10-6-8(15(19)20)2-3-9(10)13(17)18/h2-6H,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid?
2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid has a molecular weight of 306.30 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 63110771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).