(5-nitrothiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C16H14N2O3S — CID 17393436

IUPAC(5-nitrothiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C16H14N2O3S/c19-16(14-6-7-15(22-14)18(20)21)17-10-8-13(9-11-17)12-4-2-1-3-5-12/h1-8H,9-11H2
InChIKeyQAPRONSVAPAHOF-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.59
Rot. Bonds3

About (5-nitrothiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone

(5-nitrothiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 17393436) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is (5-nitrothiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name(5-nitrothiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID17393436
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name(5-nitrothiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C16H14N2O3S/c19-16(14-6-7-15(22-14)18(20)21)17-10-8-13(9-11-17)12-4-2-1-3-5-12/h1-8H,9-11H2
InChIKeyQAPRONSVAPAHOF-UHFFFAOYSA-N
XLogP3.59
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)thiophene-2-carboxylate
CID 38298822
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797
[4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 7535276
(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456186
(2-methoxy-5-nitrophenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 26283665
[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 133409452
(5-chlorothiophen-2-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 167849084
[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 81468887
[4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 46456067
[5-hydroxy-2-(trifluoromethyl)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 99792639
[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 23284984
6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 166237583

Frequently Asked Questions

What is the IUPAC name of (5-nitrothiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of (5-nitrothiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 17393436) is (5-nitrothiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for (5-nitrothiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for (5-nitrothiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone is O=C(c1ccc([N+](=O)[O-])s1)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of (5-nitrothiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is QAPRONSVAPAHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c19-16(14-6-7-15(22-14)18(20)21)17-10-8-13(9-11-17)12-4-2-1-3-5-12/h1-8H,9-11H2.
What are the key properties of (5-nitrothiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
(5-nitrothiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 314.37 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrothiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 17393436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).