2-[[5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide

C16H17N3O2S2 — CID 2862239

IUPAC2-[[5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
SMILESCC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1sccc1C
InChIInChI=1S/C16H17N3O2S2/c1-8-4-5-22-15(8)14-11(6-17)16(23-7-12(18)21)19-9(2)13(14)10(3)20/h4-5,14,19H,7H2,1-3H3,(H2,18,21)
InChIKeyMFHNWTPLJYNSEH-UHFFFAOYSA-N
MW347.47 g/mol
LogP2.56
Rot. Bonds5

About 2-[[5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide

2-[[5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide (PubChem CID 2862239) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-[[5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
PubChem CID2862239
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC Name2-[[5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
SMILESCC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1sccc1C
InChIInChI=1S/C16H17N3O2S2/c1-8-4-5-22-15(8)14-11(6-17)16(23-7-12(18)21)19-9(2)13(14)10(3)20/h4-5,14,19H,7H2,1-3H3,(H2,18,21)
InChIKeyMFHNWTPLJYNSEH-UHFFFAOYSA-N
XLogP2.56
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide (CID 2862239) is 2-[[5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide is CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1sccc1C.
What is the InChIKey of 2-[[5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide?
The InChIKey is MFHNWTPLJYNSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-8-4-5-22-15(8)14-11(6-17)16(23-7-12(18)21)19-9(2)13(14)10(3)20/h4-5,14,19H,7H2,1-3H3,(H2,18,21).
What are the key properties of 2-[[5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide?
2-[[5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide has a molecular weight of 347.47 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2862239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).