(3R,4S)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile

C14H11N3OS — CID 1237855

IUPAC(3R,4S)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile
SMILESC[C@]1(c2ccccc2)C(C#N)=C(S)NC(=O)[C@H]1C#N
InChIInChI=1S/C14H11N3OS/c1-14(9-5-3-2-4-6-9)10(7-15)12(18)17-13(19)11(14)8-16/h2-6,10,19H,1H3,(H,17,18)/t10-,14-/m1/s1
InChIKeyRZSQEPPLQLZMSM-QMTHXVAHSA-N
MW269.33 g/mol
LogP1.88
Rot. Bonds1

About (3R,4S)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile

(3R,4S)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile (PubChem CID 1237855) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is (3R,4S)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name(3R,4S)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile
PubChem CID1237855
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name(3R,4S)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile
SMILESC[C@]1(c2ccccc2)C(C#N)=C(S)NC(=O)[C@H]1C#N
InChIInChI=1S/C14H11N3OS/c1-14(9-5-3-2-4-6-9)10(7-15)12(18)17-13(19)11(14)8-16/h2-6,10,19H,1H3,(H,17,18)/t10-,14-/m1/s1
InChIKeyRZSQEPPLQLZMSM-QMTHXVAHSA-N
XLogP1.88
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of (3R,4S)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile (CID 1237855) is (3R,4S)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for (3R,4S)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for (3R,4S)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile is C[C@]1(c2ccccc2)C(C#N)=C(S)NC(=O)[C@H]1C#N.
What is the InChIKey of (3R,4S)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is RZSQEPPLQLZMSM-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H11N3OS/c1-14(9-5-3-2-4-6-9)10(7-15)12(18)17-13(19)11(14)8-16/h2-6,10,19H,1H3,(H,17,18)/t10-,14-/m1/s1.
What are the key properties of (3R,4S)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile?
(3R,4S)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 269.33 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 1237855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).