2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile

C21H18N2O2S — CID 1450336

IUPAC2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile
SMILESCOc1cccc(C(=O)CSc2nc3cc(C)cc(C)c3cc2C#N)c1
InChIInChI=1S/C21H18N2O2S/c1-13-7-14(2)18-10-16(11-22)21(23-19(18)8-13)26-12-20(24)15-5-4-6-17(9-15)25-3/h4-10H,12H2,1-3H3
InChIKeyUJCBOAGYVGHWDD-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.71
Rot. Bonds5

About 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile

2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile (PubChem CID 1450336) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile
PubChem CID1450336
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile
SMILESCOc1cccc(C(=O)CSc2nc3cc(C)cc(C)c3cc2C#N)c1
InChIInChI=1S/C21H18N2O2S/c1-13-7-14(2)18-10-16(11-22)21(23-19(18)8-13)26-12-20(24)15-5-4-6-17(9-15)25-3/h4-10H,12H2,1-3H3
InChIKeyUJCBOAGYVGHWDD-UHFFFAOYSA-N
XLogP4.71
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile (CID 1450336) is 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile is COc1cccc(C(=O)CSc2nc3cc(C)cc(C)c3cc2C#N)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile?
The InChIKey is UJCBOAGYVGHWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-13-7-14(2)18-10-16(11-22)21(23-19(18)8-13)26-12-20(24)15-5-4-6-17(9-15)25-3/h4-10H,12H2,1-3H3.
What are the key properties of 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile?
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile has a molecular weight of 362.45 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,7-dimethylquinoline-3-carbonitrile is sourced from PubChem (CID 1450336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).