7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile

C16H11N3O2S — CID 18422360

IUPAC7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile
SMILESCc1cccc2c(C#N)c(Nc3ccccc3[N+](=O)[O-])sc12
InChIInChI=1S/C16H11N3O2S/c1-10-5-4-6-11-12(9-17)16(22-15(10)11)18-13-7-2-3-8-14(13)19(20)21/h2-8,18H,1H3
InChIKeyFQKDKKBWCDEXLT-UHFFFAOYSA-N
MW309.35 g/mol
LogP4.73
Rot. Bonds3

About 7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile

7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile (PubChem CID 18422360) has the molecular formula C16H11N3O2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile
PubChem CID18422360
Molecular FormulaC16H11N3O2S
Molecular Weight309.35 g/mol
Exact Mass309.06
IUPAC Name7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile
SMILESCc1cccc2c(C#N)c(Nc3ccccc3[N+](=O)[O-])sc12
InChIInChI=1S/C16H11N3O2S/c1-10-5-4-6-11-12(9-17)16(22-15(10)11)18-13-7-2-3-8-14(13)19(20)21/h2-8,18H,1H3
InChIKeyFQKDKKBWCDEXLT-UHFFFAOYSA-N
XLogP4.73
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 54.73
H-Bond Donors ≤ 51
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-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile
CID 69022597
4-methyl-2-(2-nitroanilino)furan-3-carbonitrile
CID 156806933
2-(4,5-difluoro-2-nitroanilino)-1-benzothiophene-3-carbonitrile
CID 18422266
2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile
CID 126539633
2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid
CID 91500397
5-(2-nitroanilino)-2-propan-2-yl-1,3-thiazole-4-carbonitrile
CID 21093483
ethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate
CID 18422189
2-(4-nitroanilino)-1-benzothiophene-3-carbonitrile
CID 166634282
6-methyl-N-(2-nitrophenyl)pyridin-2-amine
CID 69251400
6-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carboxylic acid
CID 141007019
3-fluoro-2-methyl-N-(2-nitrophenyl)aniline
CID 68895859
2-(4-chloro-2-nitroanilino)-5-methylthiophene-3-carbonitrile
CID 58625975

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile?
The IUPAC name of 7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile (CID 18422360) is 7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile is Cc1cccc2c(C#N)c(Nc3ccccc3[N+](=O)[O-])sc12.
What is the InChIKey of 7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile?
The InChIKey is FQKDKKBWCDEXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2S/c1-10-5-4-6-11-12(9-17)16(22-15(10)11)18-13-7-2-3-8-14(13)19(20)21/h2-8,18H,1H3.
What are the key properties of 7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile?
7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile has a molecular weight of 309.35 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 18422360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).