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

C16H17N3O3S — CID 5040965

IUPAC2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
SMILESCC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccc(C)o1
InChIInChI=1S/C16H17N3O3S/c1-8-4-5-12(22-8)15-11(6-17)16(23-7-13(18)21)19-9(2)14(15)10(3)20/h4-5,15,19H,7H2,1-3H3,(H2,18,21)
InChIKeyNBTWSFICMKGZPW-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.09
Rot. Bonds5

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

2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide (PubChem CID 5040965) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
PubChem CID5040965
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
SMILESCC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccc(C)o1
InChIInChI=1S/C16H17N3O3S/c1-8-4-5-12(22-8)15-11(6-17)16(23-7-13(18)21)19-9(2)14(15)10(3)20/h4-5,15,19H,7H2,1-3H3,(H2,18,21)
InChIKeyNBTWSFICMKGZPW-UHFFFAOYSA-N
XLogP2.09
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide
CID 4033222
2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
CID 868181
methyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1378259
6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 18590517
(4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 1357736
methyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 15256421
5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-6-propylsulfanyl-1,4-dihydropyridine-3-carboxamide
CID 4094278
6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide
CID 5128951
(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 717116
(4R)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide
CID 1394910
(4S)-5-acetyl-2-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 51453906
6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide
CID 3325724

Frequently Asked Questions

What is the IUPAC name of 2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide (CID 5040965) is 2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide is CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccc(C)o1.
What is the InChIKey of 2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide?
The InChIKey is NBTWSFICMKGZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-8-4-5-12(22-8)15-11(6-17)16(23-7-13(18)21)19-9(2)14(15)10(3)20/h4-5,15,19H,7H2,1-3H3,(H2,18,21).
What are the key properties of 2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide?
2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide has a molecular weight of 331.40 g/mol, XLogP of 2.09, 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-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5040965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).