6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

C20H18N2O3S — CID 2841126

IUPAC6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)CC(=O)N2)c(C)c1
InChIInChI=1S/C20H18N2O3S/c1-12-5-6-14(13(2)8-12)17(23)11-26-20-16(10-21)15(9-19(24)22-20)18-4-3-7-25-18/h3-8,15H,9,11H2,1-2H3,(H,22,24)
InChIKeyCQFLMTWHDNVNJJ-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.85
Rot. Bonds5

About 6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 2841126) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID2841126
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)CC(=O)N2)c(C)c1
InChIInChI=1S/C20H18N2O3S/c1-12-5-6-14(13(2)8-12)17(23)11-26-20-16(10-21)15(9-19(24)22-20)18-4-3-7-25-18/h3-8,15H,9,11H2,1-2H3,(H,22,24)
InChIKeyCQFLMTWHDNVNJJ-UHFFFAOYSA-N
XLogP3.85
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 2841126) is 6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is Cc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)CC(=O)N2)c(C)c1.
What is the InChIKey of 6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is CQFLMTWHDNVNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-12-5-6-14(13(2)8-12)17(23)11-26-20-16(10-21)15(9-19(24)22-20)18-4-3-7-25-18/h3-8,15H,9,11H2,1-2H3,(H,22,24).
What are the key properties of 6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 366.44 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 2841126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).