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

C28H25N3O4S — CID 3788688

IUPAC2-[[5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc(OCc4ccccc4)cc3)CC(=O)N2)cc1
InChIInChI=1S/C28H25N3O4S/c1-34-22-13-9-21(10-14-22)30-27(33)18-36-28-25(16-29)24(15-26(32)31-28)20-7-11-23(12-8-20)35-17-19-5-3-2-4-6-19/h2-14,24H,15,17-18H2,1H3,(H,30,33)(H,31,32)
InChIKeyOGRGFFDAAXBTAI-UHFFFAOYSA-N
MW499.59 g/mol
LogP4.98
Rot. Bonds9

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

2-[[5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 3788688) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-[[5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID3788688
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC Name2-[[5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc(OCc4ccccc4)cc3)CC(=O)N2)cc1
InChIInChI=1S/C28H25N3O4S/c1-34-22-13-9-21(10-14-22)30-27(33)18-36-28-25(16-29)24(15-26(32)31-28)20-7-11-23(12-8-20)35-17-19-5-3-2-4-6-19/h2-14,24H,15,17-18H2,1H3,(H,30,33)(H,31,32)
InChIKeyOGRGFFDAAXBTAI-UHFFFAOYSA-N
XLogP4.98
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3451319
2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 126328541
2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 126342314
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
N-(4-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1142216
N-(4-bromophenyl)-2-[[5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3120821
2-[[5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-iodophenyl)acetamide
CID 3710936
N-(4-bromophenyl)-2-[[(4S)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1108610
2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 126325736
2-[[(4R)-5-cyano-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
CID 1108592
2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 1387209
2-[[(4R)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126309029

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 3788688) is 2-[[5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc(OCc4ccccc4)cc3)CC(=O)N2)cc1.
What is the InChIKey of 2-[[5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is OGRGFFDAAXBTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-34-22-13-9-21(10-14-22)30-27(33)18-36-28-25(16-29)24(15-26(32)31-28)20-7-11-23(12-8-20)35-17-19-5-3-2-4-6-19/h2-14,24H,15,17-18H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 2-[[5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 499.59 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3788688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).