6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile

C21H18N2O3S — CID 43812600

IUPAC6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
SMILESCOc1cc2cc(C#N)c(SCC(=O)c3ccc(C)cc3)nc2cc1OC
InChIInChI=1S/C21H18N2O3S/c1-13-4-6-14(7-5-13)18(24)12-27-21-16(11-22)8-15-9-19(25-2)20(26-3)10-17(15)23-21/h4-10H,12H2,1-3H3
InChIKeyVLLFGKQFLTYELE-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.41
Rot. Bonds6

About 6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile

6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile (PubChem CID 43812600) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
PubChem CID43812600
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
SMILESCOc1cc2cc(C#N)c(SCC(=O)c3ccc(C)cc3)nc2cc1OC
InChIInChI=1S/C21H18N2O3S/c1-13-4-6-14(7-5-13)18(24)12-27-21-16(11-22)8-15-9-19(25-2)20(26-3)10-17(15)23-21/h4-10H,12H2,1-3H3
InChIKeyVLLFGKQFLTYELE-UHFFFAOYSA-N
XLogP4.41
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile
CID 865645
methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate
CID 1450792
6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 1207114
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile
CID 43812425
methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate
CID 654307
6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 3207581
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 1450788
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 43811410
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6,7-dimethoxyquinoline-3-carbonitrile
CID 1450784
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethylpyridine-3-carbonitrile
CID 22333224
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 43812559
2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 43811402

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The IUPAC name of 6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile (CID 43812600) is 6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile.
What is the SMILES notation for 6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The canonical SMILES for 6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile is COc1cc2cc(C#N)c(SCC(=O)c3ccc(C)cc3)nc2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The InChIKey is VLLFGKQFLTYELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-13-4-6-14(7-5-13)18(24)12-27-21-16(11-22)8-15-9-19(25-2)20(26-3)10-17(15)23-21/h4-10H,12H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile has a molecular weight of 378.45 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile is sourced from PubChem (CID 43812600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).