1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one

C19H15ClN2O3S — CID 24865345

IUPAC1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1sccc1Cl
InChIInChI=1S/C19H15ClN2O3S/c20-16-10-11-26-19(16)18(23)12-17(13-4-2-1-3-5-13)21-14-6-8-15(9-7-14)22(24)25/h1-11,17,21H,12H2
InChIKeyLVJUILQITIWHKI-UHFFFAOYSA-N
MW386.86 g/mol
LogP5.74
Rot. Bonds7

About 1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one

1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one (PubChem CID 24865345) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one
PubChem CID24865345
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC Name1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1sccc1Cl
InChIInChI=1S/C19H15ClN2O3S/c20-16-10-11-26-19(16)18(23)12-17(13-4-2-1-3-5-13)21-14-6-8-15(9-7-14)22(24)25/h1-11,17,21H,12H2
InChIKeyLVJUILQITIWHKI-UHFFFAOYSA-N
XLogP5.74
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.86
LogP ≤ 55.74
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

1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
CID 46244525
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
N-(2-chloro-1-phenylethyl)-4-nitroaniline
CID 139605440
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 24865344
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
[2-(4-nitroanilino)-2-phenylethyl]phosphonic acid
CID 141410498
N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline
CID 12000204
(4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol
CID 95775382
1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one
CID 15731331
4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide
CID 141204389

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one (CID 24865345) is 1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one is O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one?
The InChIKey is LVJUILQITIWHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c20-16-10-11-26-19(16)18(23)12-17(13-4-2-1-3-5-13)21-14-6-8-15(9-7-14)22(24)25/h1-11,17,21H,12H2.
What are the key properties of 1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one?
1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one has a molecular weight of 386.86 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one is sourced from PubChem (CID 24865345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).