methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate

C15H14N2O4S — CID 1450792

IUPACmethyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc2cc(OC)c(OC)cc2cc1C#N
InChIInChI=1S/C15H14N2O4S/c1-19-12-5-9-4-10(7-16)15(22-8-14(18)21-3)17-11(9)6-13(12)20-2/h4-6H,8H2,1-3H3
InChIKeyVNNQRXNGDYADDO-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.39
Rot. Bonds5

About methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate

methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate (PubChem CID 1450792) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate
PubChem CID1450792
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Namemethyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc2cc(OC)c(OC)cc2cc1C#N
InChIInChI=1S/C15H14N2O4S/c1-19-12-5-9-4-10(7-16)15(22-8-14(18)21-3)17-11(9)6-13(12)20-2/h4-6H,8H2,1-3H3
InChIKeyVNNQRXNGDYADDO-UHFFFAOYSA-N
XLogP2.39
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 43812600
methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
CID 3207602
methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate
CID 654307
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-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 43812559
methyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
CID 865487
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6,7-dimethoxyquinoline-3-carbonitrile
CID 1450784
2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 43811402
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43812567
2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide
CID 859832
ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
CID 3207603

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate?
The IUPAC name of methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate (CID 1450792) is methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate is COC(=O)CSc1nc2cc(OC)c(OC)cc2cc1C#N.
What is the InChIKey of methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate?
The InChIKey is VNNQRXNGDYADDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-19-12-5-9-4-10(7-16)15(22-8-14(18)21-3)17-11(9)6-13(12)20-2/h4-6H,8H2,1-3H3.
What are the key properties of methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate?
methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate has a molecular weight of 318.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 1450792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).