4-[3-(4-nitroanilino)-3-thiophen-3-ylpropanoyl]benzonitrile

C20H15N3O3S — CID 46906483

IUPAC4-[3-(4-nitroanilino)-3-thiophen-3-ylpropanoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccsc2)cc1
InChIInChI=1S/C20H15N3O3S/c21-12-14-1-3-15(4-2-14)20(24)11-19(16-9-10-27-13-16)22-17-5-7-18(8-6-17)23(25)26/h1-10,13,19,22H,11H2
InChIKeyYMBWIGXCZKHYQH-UHFFFAOYSA-N
MW377.43 g/mol
LogP4.95
Rot. Bonds7

About 4-[3-(4-nitroanilino)-3-thiophen-3-ylpropanoyl]benzonitrile

4-[3-(4-nitroanilino)-3-thiophen-3-ylpropanoyl]benzonitrile (PubChem CID 46906483) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 4-[3-(4-nitroanilino)-3-thiophen-3-ylpropanoyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-nitroanilino)-3-thiophen-3-ylpropanoyl]benzonitrile
PubChem CID46906483
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name4-[3-(4-nitroanilino)-3-thiophen-3-ylpropanoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccsc2)cc1
InChIInChI=1S/C20H15N3O3S/c21-12-14-1-3-15(4-2-14)20(24)11-19(16-9-10-27-13-16)22-17-5-7-18(8-6-17)23(25)26/h1-10,13,19,22H,11H2
InChIKeyYMBWIGXCZKHYQH-UHFFFAOYSA-N
XLogP4.95
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

rac-3-(4-Nitrophenylamino)-3-(thiophen-3-yl)-1-p-tolylpropan-1-one
CID 46906482
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one
CID 52952309
1-(1-benzothiophen-3-yl)-3-[(3R)-3-(4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 52952203
1-(1-benzothiophen-3-yl)-3-[[(3S)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-one
CID 52952204
1-(1-benzothiophen-3-yl)-3-[[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]amino]propan-1-one
CID 52952306
1-(4-Fluorophenyl)-3-(4-nitroanilino)-3-thiophen-2-ylpropan-1-one
CID 141165215
3-(4-Nitroanilino)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 141169777
1-(3-Chloro-4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one
CID 141169779
1-(4-Methylphenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-3-ylpropan-1-one
CID 141169792
4-Cyclohexylamino-2-methylsulfanyl-5-(3-nitrobenzoyl)-3-thienyl cyanide
CID 132279194
4-Cyclohexylamino-2-methylsulfanyl-5-(4-nitrobenzoyl)-3-thienyl cyanide
CID 132281847
6-nitro-2-thiophen-3-yl-1H-quinolin-4-one
CID 166439684

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-nitroanilino)-3-thiophen-3-ylpropanoyl]benzonitrile?
The IUPAC name of 4-[3-(4-nitroanilino)-3-thiophen-3-ylpropanoyl]benzonitrile (CID 46906483) is 4-[3-(4-nitroanilino)-3-thiophen-3-ylpropanoyl]benzonitrile.
What is the SMILES notation for 4-[3-(4-nitroanilino)-3-thiophen-3-ylpropanoyl]benzonitrile?
The canonical SMILES for 4-[3-(4-nitroanilino)-3-thiophen-3-ylpropanoyl]benzonitrile is N#Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccsc2)cc1.
What is the InChIKey of 4-[3-(4-nitroanilino)-3-thiophen-3-ylpropanoyl]benzonitrile?
The InChIKey is YMBWIGXCZKHYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S/c21-12-14-1-3-15(4-2-14)20(24)11-19(16-9-10-27-13-16)22-17-5-7-18(8-6-17)23(25)26/h1-10,13,19,22H,11H2.
What are the key properties of 4-[3-(4-nitroanilino)-3-thiophen-3-ylpropanoyl]benzonitrile?
4-[3-(4-nitroanilino)-3-thiophen-3-ylpropanoyl]benzonitrile has a molecular weight of 377.43 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-nitroanilino)-3-thiophen-3-ylpropanoyl]benzonitrile is sourced from PubChem (CID 46906483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).