2-[3-[(5-nitrothiophene-2-carbonyl)amino]phenyl]acetic acid

C13H10N2O5S — CID 65345874

IUPAC2-[3-[(5-nitrothiophene-2-carbonyl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C13H10N2O5S/c16-12(17)7-8-2-1-3-9(6-8)14-13(18)10-4-5-11(21-10)15(19)20/h1-6H,7H2,(H,14,18)(H,16,17)
InChIKeyMFSIPFKJTWUPQA-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.54
Rot. Bonds5

About 2-[3-[(5-nitrothiophene-2-carbonyl)amino]phenyl]acetic acid

2-[3-[(5-nitrothiophene-2-carbonyl)amino]phenyl]acetic acid (PubChem CID 65345874) has the molecular formula C13H10N2O5S and a molecular weight of 306.30 g/mol. Its IUPAC name is 2-[3-[(5-nitrothiophene-2-carbonyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5-nitrothiophene-2-carbonyl)amino]phenyl]acetic acid
PubChem CID65345874
Molecular FormulaC13H10N2O5S
Molecular Weight306.30 g/mol
Exact Mass306.03
IUPAC Name2-[3-[(5-nitrothiophene-2-carbonyl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C13H10N2O5S/c16-12(17)7-8-2-1-3-9(6-8)14-13(18)10-4-5-11(21-10)15(19)20/h1-6H,7H2,(H,14,18)(H,16,17)
InChIKeyMFSIPFKJTWUPQA-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

N-(3-iodophenyl)-5-nitrothiophene-2-carboxamide
CID 7688896
N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide
CID 18147846
N-[3-(dimethylcarbamoyl)phenyl]-5-nitrothiophene-2-carboxamide
CID 29331999
2-[3-[(4-methyl-5-phenylthiophene-2-carbonyl)amino]phenyl]acetic acid
CID 59654667
N-[4-(2-hydroxyethyl)phenyl]-5-nitrothiophene-2-carboxamide
CID 61221256
N-(2-anilinophenyl)-5-nitrothiophene-2-carboxamide
CID 112770102
2-bromo-5-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid
CID 115295852
N-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide
CID 113245227
5-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 4791478
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
5-hydroxy-2-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid
CID 61406295
N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-5-nitrothiophene-2-carboxamide
CID 26593085

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-nitrothiophene-2-carbonyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[(5-nitrothiophene-2-carbonyl)amino]phenyl]acetic acid (CID 65345874) is 2-[3-[(5-nitrothiophene-2-carbonyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(5-nitrothiophene-2-carbonyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(5-nitrothiophene-2-carbonyl)amino]phenyl]acetic acid is O=C(O)Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])s2)c1.
What is the InChIKey of 2-[3-[(5-nitrothiophene-2-carbonyl)amino]phenyl]acetic acid?
The InChIKey is MFSIPFKJTWUPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5S/c16-12(17)7-8-2-1-3-9(6-8)14-13(18)10-4-5-11(21-10)15(19)20/h1-6H,7H2,(H,14,18)(H,16,17).
What are the key properties of 2-[3-[(5-nitrothiophene-2-carbonyl)amino]phenyl]acetic acid?
2-[3-[(5-nitrothiophene-2-carbonyl)amino]phenyl]acetic 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 2-[3-[(5-nitrothiophene-2-carbonyl)amino]phenyl]acetic acid is sourced from PubChem (CID 65345874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).