2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C19H23N3O2S — CID 2200612

IUPAC2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCOCCn1c(C)cc(C(=O)CSc2nc(C)cc(C)c2C#N)c1C
InChIInChI=1S/C19H23N3O2S/c1-12-8-13(2)21-19(17(12)10-20)25-11-18(23)16-9-14(3)22(15(16)4)6-7-24-5/h8-9H,6-7,11H2,1-5H3
InChIKeyZITWEKFFTFKPCB-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.61
Rot. Bonds7

About 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 2200612) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID2200612
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCOCCn1c(C)cc(C(=O)CSc2nc(C)cc(C)c2C#N)c1C
InChIInChI=1S/C19H23N3O2S/c1-12-8-13(2)21-19(17(12)10-20)25-11-18(23)16-9-14(3)22(15(16)4)6-7-24-5/h8-9H,6-7,11H2,1-5H3
InChIKeyZITWEKFFTFKPCB-UHFFFAOYSA-N
XLogP3.61
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile with MolForge

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Related Compounds

N-[4-[[2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]thio]phenyl]acetamide
CID 2080432
2-({2-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-2-oxoethyl}thio)-4,6-dimethylnicotinonitrile
CID 2132437
1-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-((4-methylquinolin-2-yl)thio)ethanone
CID 2200149
1-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 3639903
1-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-(quinolin-2-ylthio)ethanone
CID 2241416
2-({2-[2,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrrol-3-yl]-2-oxoethyl}sulfanyl)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 8895203
4-Ethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
CID 2200441
1-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 2419107
2-Amino-6-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 8004115
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 8004917
2-[2-[1-(1,1-Dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 16262032
1-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[3-ethynyl-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 155070373

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 2200612) is 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is COCCn1c(C)cc(C(=O)CSc2nc(C)cc(C)c2C#N)c1C.
What is the InChIKey of 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is ZITWEKFFTFKPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-12-8-13(2)21-19(17(12)10-20)25-11-18(23)16-9-14(3)22(15(16)4)6-7-24-5/h8-9H,6-7,11H2,1-5H3.
What are the key properties of 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 357.48 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 2200612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).