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

C29H25N3O4S — CID 4033222

IUPAC2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)=C(C#N)C1c1ccc(C)o1
InChIInChI=1S/C29H25N3O4S/c1-17-13-14-24(36-17)27-22(15-30)29(31-18(2)26(27)19(3)33)37-16-25(34)32-23-12-8-7-11-21(23)28(35)20-9-5-4-6-10-20/h4-14,27,31H,16H2,1-3H3,(H,32,34)
InChIKeyGOVTYJXZCGCUBP-UHFFFAOYSA-N
MW511.60 g/mol
LogP5.48
Rot. Bonds8

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

2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide (PubChem CID 4033222) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is 2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide
PubChem CID4033222
Molecular FormulaC29H25N3O4S
Molecular Weight511.60 g/mol
Exact Mass511.16
IUPAC Name2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)=C(C#N)C1c1ccc(C)o1
InChIInChI=1S/C29H25N3O4S/c1-17-13-14-24(36-17)27-22(15-30)29(31-18(2)26(27)19(3)33)37-16-25(34)32-23-12-8-7-11-21(23)28(35)20-9-5-4-6-10-20/h4-14,27,31H,16H2,1-3H3,(H,32,34)
InChIKeyGOVTYJXZCGCUBP-UHFFFAOYSA-N
XLogP5.48
TPSA112.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
CID 5040965
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
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-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide
CID 5128951
(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)-6-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 98367919
2-[[3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide
CID 3160925
5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-6-propylsulfanyl-1,4-dihydropyridine-3-carboxamide
CID 4094278
methyl 2-[[2-[[(4R)-4-(2-chlorophenyl)-3-cyano-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 98158824
5-acetyl-4-(2-chlorophenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 2841168
4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1046456
(4R)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 51500396

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]-N-(2-benzoylphenyl)acetamide?
The IUPAC name of 2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide (CID 4033222) is 2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-benzoylphenyl)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]-N-(2-benzoylphenyl)acetamide?
The canonical SMILES for 2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide is CC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)=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]-N-(2-benzoylphenyl)acetamide?
The InChIKey is GOVTYJXZCGCUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S/c1-17-13-14-24(36-17)27-22(15-30)29(31-18(2)26(27)19(3)33)37-16-25(34)32-23-12-8-7-11-21(23)28(35)20-9-5-4-6-10-20/h4-14,27,31H,16H2,1-3H3,(H,32,34).
What are the key properties of 2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide?
2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(2-benzoylphenyl)acetamide has a molecular weight of 511.60 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-N-(2-benzoylphenyl)acetamide is sourced from PubChem (CID 4033222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).