2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid

C15H10N2O4S — CID 91500397

IUPAC2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1c(Nc2ccccc2[N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C15H10N2O4S/c18-15(19)13-9-5-1-4-8-12(9)22-14(13)16-10-6-2-3-7-11(10)17(20)21/h1-8,16H,(H,18,19)
InChIKeyMNVAUCPIYRGOMC-UHFFFAOYSA-N
MW314.32 g/mol
LogP4.25
Rot. Bonds4

About 2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid

2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid (PubChem CID 91500397) has the molecular formula C15H10N2O4S and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid
PubChem CID91500397
Molecular FormulaC15H10N2O4S
Molecular Weight314.32 g/mol
Exact Mass314.04
IUPAC Name2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1c(Nc2ccccc2[N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C15H10N2O4S/c18-15(19)13-9-5-1-4-8-12(9)22-14(13)16-10-6-2-3-7-11(10)17(20)21/h1-8,16H,(H,18,19)
InChIKeyMNVAUCPIYRGOMC-UHFFFAOYSA-N
XLogP4.25
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 54.25
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

6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid
CID 141007019
ethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate
CID 18422189
ethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate
CID 18422260
2-[2-(2-nitroanilino)phenyl]acetic acid
CID 18546327
7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile
CID 18422360
2-(2-nitroanilino)-4-phenylbenzoic acid
CID 68959849
2-(4,5-difluoro-2-nitroanilino)-1-benzothiophene-3-carbonitrile
CID 18422266
2-chloro-4-(2-nitroanilino)benzoic acid
CID 61399202
3-nitro-1-benzothiophene-2-carboxylic acid
CID 54331819
benzene;2-nitrobenzoic acid
CID 19891435
N'-(2-nitrophenyl)benzohydrazide
CID 3718054
2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid
CID 23444552

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid (CID 91500397) is 2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid is O=C(O)c1c(Nc2ccccc2[N+](=O)[O-])sc2ccccc12.
What is the InChIKey of 2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid?
The InChIKey is MNVAUCPIYRGOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4S/c18-15(19)13-9-5-1-4-8-12(9)22-14(13)16-10-6-2-3-7-11(10)17(20)21/h1-8,16H,(H,18,19).
What are the key properties of 2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid?
2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid has a molecular weight of 314.32 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 91500397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).