5-acetyl-6-methyl-2-(phenylsulfanylmethylsulfanyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile

C21H19N3OS2 — CID 2862270

IUPAC5-acetyl-6-methyl-2-(phenylsulfanylmethylsulfanyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)C1c1cccnc1
InChIInChI=1S/C21H19N3OS2/c1-14-19(15(2)25)20(16-7-6-10-23-12-16)18(11-22)21(24-14)27-13-26-17-8-4-3-5-9-17/h3-10,12,20,24H,13H2,1-2H3
InChIKeyGTNAMDPZPCZJRR-UHFFFAOYSA-N
MW393.54 g/mol
LogP4.85
Rot. Bonds6

About 5-acetyl-6-methyl-2-(phenylsulfanylmethylsulfanyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile

5-acetyl-6-methyl-2-(phenylsulfanylmethylsulfanyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 2862270) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 5-acetyl-6-methyl-2-(phenylsulfanylmethylsulfanyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-2-(phenylsulfanylmethylsulfanyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile
PubChem CID2862270
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name5-acetyl-6-methyl-2-(phenylsulfanylmethylsulfanyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)C1c1cccnc1
InChIInChI=1S/C21H19N3OS2/c1-14-19(15(2)25)20(16-7-6-10-23-12-16)18(11-22)21(24-14)27-13-26-17-8-4-3-5-9-17/h3-10,12,20,24H,13H2,1-2H3
InChIKeyGTNAMDPZPCZJRR-UHFFFAOYSA-N
XLogP4.85
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-2-(phenylsulfanylmethylsulfanyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-2-(phenylsulfanylmethylsulfanyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile (CID 2862270) is 5-acetyl-6-methyl-2-(phenylsulfanylmethylsulfanyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-2-(phenylsulfanylmethylsulfanyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-2-(phenylsulfanylmethylsulfanyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)C1c1cccnc1.
What is the InChIKey of 5-acetyl-6-methyl-2-(phenylsulfanylmethylsulfanyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is GTNAMDPZPCZJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-14-19(15(2)25)20(16-7-6-10-23-12-16)18(11-22)21(24-14)27-13-26-17-8-4-3-5-9-17/h3-10,12,20,24H,13H2,1-2H3.
What are the key properties of 5-acetyl-6-methyl-2-(phenylsulfanylmethylsulfanyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-6-methyl-2-(phenylsulfanylmethylsulfanyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 393.54 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-2-(phenylsulfanylmethylsulfanyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 2862270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).