2-[[5-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

C31H31N3O4S — CID 2908759

IUPAC2-[[5-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCOc1cc(C2CC(=O)NC(SCC(=O)Nc3c(C)cc(C)cc3C)=C2C#N)ccc1OCc1ccccc1
InChIInChI=1S/C31H31N3O4S/c1-19-12-20(2)30(21(3)13-19)33-29(36)18-39-31-25(16-32)24(15-28(35)34-31)23-10-11-26(27(14-23)37-4)38-17-22-8-6-5-7-9-22/h5-14,24H,15,17-18H2,1-4H3,(H,33,36)(H,34,35)
InChIKeyNOLMYWVXZRHCCN-UHFFFAOYSA-N
MW541.67 g/mol
LogP5.91
Rot. Bonds9

About 2-[[5-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

2-[[5-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 2908759) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is 2-[[5-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID2908759
Molecular FormulaC31H31N3O4S
Molecular Weight541.67 g/mol
Exact Mass541.20
IUPAC Name2-[[5-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCOc1cc(C2CC(=O)NC(SCC(=O)Nc3c(C)cc(C)cc3C)=C2C#N)ccc1OCc1ccccc1
InChIInChI=1S/C31H31N3O4S/c1-19-12-20(2)30(21(3)13-19)33-29(36)18-39-31-25(16-32)24(15-28(35)34-31)23-10-11-26(27(14-23)37-4)38-17-22-8-6-5-7-9-22/h5-14,24H,15,17-18H2,1-4H3,(H,33,36)(H,34,35)
InChIKeyNOLMYWVXZRHCCN-UHFFFAOYSA-N
XLogP5.91
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide with MolForge

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Related Compounds

2-[[(4R)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2138794
methyl 2-[[2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetyl]amino]benzoate
CID 42486030
2-[[5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3788688
2-[[5-cyano-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3142253
N-(4-bromophenyl)-2-[[5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3142289
N-(4-bromo-2,6-dimethylphenyl)-2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126333593
2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2138797
N-(3-chloro-4-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1314686
2-[[(4S)-5-cyano-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 41316154
2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 3142238
N-benzyl-2-[[(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1314700
2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126317281

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[[5-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 2908759) is 2-[[5-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[[5-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is COc1cc(C2CC(=O)NC(SCC(=O)Nc3c(C)cc(C)cc3C)=C2C#N)ccc1OCc1ccccc1.
What is the InChIKey of 2-[[5-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is NOLMYWVXZRHCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-19-12-20(2)30(21(3)13-19)33-29(36)18-39-31-25(16-32)24(15-28(35)34-31)23-10-11-26(27(14-23)37-4)38-17-22-8-6-5-7-9-22/h5-14,24H,15,17-18H2,1-4H3,(H,33,36)(H,34,35).
What are the key properties of 2-[[5-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[[5-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 541.67 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 2908759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).