(3R,4S)-2-oxo-4-phenyl-6-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carbonitrile

C16H12N2OS — CID 832964

IUPAC(3R,4S)-2-oxo-4-phenyl-6-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carbonitrile
SMILESN#C[C@@H]1C(=O)NC(c2cccs2)=C[C@@H]1c1ccccc1
InChIInChI=1S/C16H12N2OS/c17-10-13-12(11-5-2-1-3-6-11)9-14(18-16(13)19)15-7-4-8-20-15/h1-9,12-13H,(H,18,19)/t12-,13+/m1/s1
InChIKeyLDAXQXGXEFYYAV-OLZOCXBDSA-N
MW280.35 g/mol
LogP3.14
Rot. Bonds2

About (3R,4S)-2-oxo-4-phenyl-6-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carbonitrile

(3R,4S)-2-oxo-4-phenyl-6-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carbonitrile (PubChem CID 832964) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is (3R,4S)-2-oxo-4-phenyl-6-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-2-oxo-4-phenyl-6-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carbonitrile
PubChem CID832964
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name(3R,4S)-2-oxo-4-phenyl-6-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carbonitrile
SMILESN#C[C@@H]1C(=O)NC(c2cccs2)=C[C@@H]1c1ccccc1
InChIInChI=1S/C16H12N2OS/c17-10-13-12(11-5-2-1-3-6-11)9-14(18-16(13)19)15-7-4-8-20-15/h1-9,12-13H,(H,18,19)/t12-,13+/m1/s1
InChIKeyLDAXQXGXEFYYAV-OLZOCXBDSA-N
XLogP3.14
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-oxo-4-phenyl-6-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carbonitrile?
The IUPAC name of (3R,4S)-2-oxo-4-phenyl-6-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carbonitrile (CID 832964) is (3R,4S)-2-oxo-4-phenyl-6-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carbonitrile.
What is the SMILES notation for (3R,4S)-2-oxo-4-phenyl-6-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carbonitrile?
The canonical SMILES for (3R,4S)-2-oxo-4-phenyl-6-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carbonitrile is N#C[C@@H]1C(=O)NC(c2cccs2)=C[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-2-oxo-4-phenyl-6-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carbonitrile?
The InChIKey is LDAXQXGXEFYYAV-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H12N2OS/c17-10-13-12(11-5-2-1-3-6-11)9-14(18-16(13)19)15-7-4-8-20-15/h1-9,12-13H,(H,18,19)/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-2-oxo-4-phenyl-6-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carbonitrile?
(3R,4S)-2-oxo-4-phenyl-6-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carbonitrile has a molecular weight of 280.35 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-oxo-4-phenyl-6-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 832964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).