methyl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate

C13H12N2O3S — CID 2941982

IUPACmethyl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2c(cc1C#N)C(=O)CCC2
InChIInChI=1S/C13H12N2O3S/c1-18-12(17)7-19-13-8(6-14)5-9-10(15-13)3-2-4-11(9)16/h5H,2-4,7H2,1H3
InChIKeyYLTCDLLNZZCAOL-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.74
Rot. Bonds3

About methyl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate

methyl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate (PubChem CID 2941982) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is methyl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate
PubChem CID2941982
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Namemethyl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2c(cc1C#N)C(=O)CCC2
InChIInChI=1S/C13H12N2O3S/c1-18-12(17)7-19-13-8(6-14)5-9-10(15-13)3-2-4-11(9)16/h5H,2-4,7H2,1H3
InChIKeyYLTCDLLNZZCAOL-UHFFFAOYSA-N
XLogP1.74
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate with MolForge

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Related Compounds

7,7-Dimethyl-2-methylsulfanyl-5-oxo-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 3137550
5-Acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile
CID 657971
2-[(5-Acetyl-3-cyano-6-methyl-2-pyridinyl)thio]acetic acid ethyl ester
CID 658166
Methyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate
CID 660422
5-Acetyl-2-{[(4-fluorophenyl)methyl]sulfanyl}-6-methylpyridine-3-carbonitrile
CID 683835
2-(Benzylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1893077
2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 720466
5-Acetyl-2-(2-cyano-benzylsulfanyl)-6-methyl-nicotinonitrile
CID 792263
5-Acetyl-6-methyl-2-[(3-methylbutyl)thio]nicotinonitrile
CID 972528
Propan-2-yl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 2312770
5-Acetyl-6-methyl-2-(propylsulfanyl)nicotinonitrile
CID 2767378
2-[(5-Acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetic acid
CID 2526136

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate (CID 2941982) is methyl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate is COC(=O)CSc1nc2c(cc1C#N)C(=O)CCC2.
What is the InChIKey of methyl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate?
The InChIKey is YLTCDLLNZZCAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-18-12(17)7-19-13-8(6-14)5-9-10(15-13)3-2-4-11(9)16/h5H,2-4,7H2,1H3.
What are the key properties of methyl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate?
methyl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate has a molecular weight of 276.32 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 2941982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).