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

C20H16N2O2S — CID 865645

IUPAC2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile
SMILESCOc1ccc(C(=O)CSc2nc3ccc(C)cc3cc2C#N)cc1
InChIInChI=1S/C20H16N2O2S/c1-13-3-8-18-15(9-13)10-16(11-21)20(22-18)25-12-19(23)14-4-6-17(24-2)7-5-14/h3-10H,12H2,1-2H3
InChIKeyMBLXEXQRGBKCCE-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.40
Rot. Bonds5

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

2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile (PubChem CID 865645) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile
PubChem CID865645
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile
SMILESCOc1ccc(C(=O)CSc2nc3ccc(C)cc3cc2C#N)cc1
InChIInChI=1S/C20H16N2O2S/c1-13-3-8-18-15(9-13)10-16(11-21)20(22-18)25-12-19(23)14-4-6-17(24-2)7-5-14/h3-10H,12H2,1-2H3
InChIKeyMBLXEXQRGBKCCE-UHFFFAOYSA-N
XLogP4.40
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 3207581
6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 1207114
6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 43812600
6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile
CID 865643
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethylpyridine-3-carbonitrile
CID 22333224
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1450405
6-ethoxy-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 43812446
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile
CID 43812448
5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 912239
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 1433864
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide
CID 1164444
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 1450389

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile (CID 865645) is 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile is COc1ccc(C(=O)CSc2nc3ccc(C)cc3cc2C#N)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile?
The InChIKey is MBLXEXQRGBKCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-13-3-8-18-15(9-13)10-16(11-21)20(22-18)25-12-19(23)14-4-6-17(24-2)7-5-14/h3-10H,12H2,1-2H3.
What are the key properties of 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile?
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile has a molecular weight of 348.43 g/mol, XLogP of 4.40, 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-6-methylquinoline-3-carbonitrile is sourced from PubChem (CID 865645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).