1-(4-methylphenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one

C20H18N2O3S — CID 46906482

IUPAC1-(4-methylphenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one
SMILESCc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccsc2)cc1
InChIInChI=1S/C20H18N2O3S/c1-14-2-4-15(5-3-14)20(23)12-19(16-10-11-26-13-16)21-17-6-8-18(9-7-17)22(24)25/h2-11,13,19,21H,12H2,1H3
InChIKeyHEVNCDKNAJNJPY-UHFFFAOYSA-N
MW366.44 g/mol
LogP5.39
Rot. Bonds7

About 1-(4-methylphenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one

1-(4-methylphenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one (PubChem CID 46906482) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one
PubChem CID46906482
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name1-(4-methylphenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one
SMILESCc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccsc2)cc1
InChIInChI=1S/C20H18N2O3S/c1-14-2-4-15(5-3-14)20(23)12-19(16-10-11-26-13-16)21-17-6-8-18(9-7-17)22(24)25/h2-11,13,19,21H,12H2,1H3
InChIKeyHEVNCDKNAJNJPY-UHFFFAOYSA-N
XLogP5.39
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 55.39
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

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CID 801366
N-(4-{[3-(3-nitrophenyl)acryloyl]amino}phenyl)-2-thiophenecarboxamide
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N-[4-(3-Dimethylamino-pyrrolidin-1-yl)-phenyl]-4-thiophen-2-yl-benzamide
CID 44388365
rac-3-(4-Nitrophenylamino)-1-(4-cyanophenyl)-3-(thiophen-3-yl)propan-1-one
CID 46906483
1-(1-Benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 52952098
N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 168275075
N-{4-[(4-methyl-3-nitrobenzoyl)amino]phenyl}-2-thiophenecarboxamide
CID 3396862
1-(1-Benzothiophen-3-yl)-3-[[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]amino]propan-1-one
CID 52952307
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one
CID 52952309
N-[(3-nitrophenyl)methyl]-5-phenylthiophene-2-carboxamide
CID 177335689
3-(4-acetyl-5-(phenylamino)thiophen-2-yl)-N-(4-nitrophenyl)-3-oxopropanamide
CID 2867459

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-(4-methylphenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one (CID 46906482) is 1-(4-methylphenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one is Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccsc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one?
The InChIKey is HEVNCDKNAJNJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-14-2-4-15(5-3-14)20(23)12-19(16-10-11-26-13-16)21-17-6-8-18(9-7-17)22(24)25/h2-11,13,19,21H,12H2,1H3.
What are the key properties of 1-(4-methylphenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one?
1-(4-methylphenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one has a molecular weight of 366.44 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 46906482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).