2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C17H16N2O2S — CID 672473

IUPAC2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)cc1
InChIInChI=1S/C17H16N2O2S/c1-11-8-12(2)19-17(15(11)9-18)22-10-16(20)13-4-6-14(21-3)7-5-13/h4-8H,10H2,1-3H3
InChIKeyMDQMWNZWRMOAPL-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.55
Rot. Bonds5

About 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 672473) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID672473
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)cc1
InChIInChI=1S/C17H16N2O2S/c1-11-8-12(2)19-17(15(11)9-18)22-10-16(20)13-4-6-14(21-3)7-5-13/h4-8H,10H2,1-3H3
InChIKeyMDQMWNZWRMOAPL-UHFFFAOYSA-N
XLogP3.55
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 3111095
N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-methoxybenzamide
CID 41432856
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 911637
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethylpyridine-3-carbonitrile
CID 22333224
4-(4-methoxyphenyl)-6-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3-carbonitrile
CID 4017894
5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 912239
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile
CID 865645
2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
CID 58739635
2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 22330960
methyl 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
CID 1117459
N-(4-acetylphenyl)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetamide
CID 609573
4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
CID 2393766

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 672473) is 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is COc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is MDQMWNZWRMOAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-11-8-12(2)19-17(15(11)9-18)22-10-16(20)13-4-6-14(21-3)7-5-13/h4-8H,10H2,1-3H3.
What are the key properties of 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 312.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 672473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).