3-(4-nitroanilino)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one

C20H15F3N2O3S — CID 141169777

IUPAC3-(4-nitroanilino)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C20H15F3N2O3S/c21-20(22,23)14-5-3-13(4-6-14)17(12-18(26)19-2-1-11-29-19)24-15-7-9-16(10-8-15)25(27)28/h1-11,17,24H,12H2
InChIKeyGFVJSPKNXRVYTJ-UHFFFAOYSA-N
MW420.41 g/mol
LogP6.10
Rot. Bonds7

About 3-(4-nitroanilino)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one

3-(4-nitroanilino)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 141169777) has the molecular formula C20H15F3N2O3S and a molecular weight of 420.41 g/mol. Its IUPAC name is 3-(4-nitroanilino)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-(4-nitroanilino)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID141169777
Molecular FormulaC20H15F3N2O3S
Molecular Weight420.41 g/mol
Exact Mass420.08
IUPAC Name3-(4-nitroanilino)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C20H15F3N2O3S/c21-20(22,23)14-5-3-13(4-6-14)17(12-18(26)19-2-1-11-29-19)24-15-7-9-16(10-8-15)25(27)28/h1-11,17,24H,12H2
InChIKeyGFVJSPKNXRVYTJ-UHFFFAOYSA-N
XLogP6.10
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 56.10
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'}

Analyze 3-(4-nitroanilino)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

rac-3-(4-Nitrophenylamino)-3-(thiophen-3-yl)-1-p-tolylpropan-1-one
CID 46906482
rac-3-(4-Nitrophenylamino)-1-(4-cyanophenyl)-3-(thiophen-3-yl)propan-1-one
CID 46906483
1-(1-benzothiophen-3-yl)-3-[[(3S)-1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-one
CID 52952304
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
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
N-[4-[(2-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide
CID 3736651
N-[4-({[(thiophen-2-yl)methyl]carbamoyl}methyl)phenyl]-4-(trifluoromethyl)benzamide
CID 25862635
N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropanamide
CID 25095581

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitroanilino)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-(4-nitroanilino)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 141169777) is 3-(4-nitroanilino)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-(4-nitroanilino)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-(4-nitroanilino)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one is O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1cccs1.
What is the InChIKey of 3-(4-nitroanilino)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is GFVJSPKNXRVYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3S/c21-20(22,23)14-5-3-13(4-6-14)17(12-18(26)19-2-1-11-29-19)24-15-7-9-16(10-8-15)25(27)28/h1-11,17,24H,12H2.
What are the key properties of 3-(4-nitroanilino)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one?
3-(4-nitroanilino)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 420.41 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitroanilino)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 141169777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).