5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile

C17H20N2O2S2 — CID 2862333

IUPAC5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile
SMILESCCOCCSC1=C(C#N)C(c2cccs2)C(C(C)=O)=C(C)N1
InChIInChI=1S/C17H20N2O2S2/c1-4-21-7-9-23-17-13(10-18)16(14-6-5-8-22-14)15(12(3)20)11(2)19-17/h5-6,8,16,19H,4,7,9H2,1-3H3
InChIKeyBTGUMAPVHDLGFQ-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.80
Rot. Bonds7

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

5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 2862333) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile
PubChem CID2862333
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Name5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile
SMILESCCOCCSC1=C(C#N)C(c2cccs2)C(C(C)=O)=C(C)N1
InChIInChI=1S/C17H20N2O2S2/c1-4-21-7-9-23-17-13(10-18)16(14-6-5-8-22-14)15(12(3)20)11(2)19-17/h5-6,8,16,19H,4,7,9H2,1-3H3
InChIKeyBTGUMAPVHDLGFQ-UHFFFAOYSA-N
XLogP3.80
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile (CID 2862333) is 5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile is CCOCCSC1=C(C#N)C(c2cccs2)C(C(C)=O)=C(C)N1.
What is the InChIKey of 5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is BTGUMAPVHDLGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-4-21-7-9-23-17-13(10-18)16(14-6-5-8-22-14)15(12(3)20)11(2)19-17/h5-6,8,16,19H,4,7,9H2,1-3H3.
What are the key properties of 5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 348.49 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 2862333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).