ethyl 4-(3-cyano-6-methylquinolin-2-yl)sulfanyl-3-oxobutanoate

C17H16N2O3S — CID 653094

IUPACethyl 4-(3-cyano-6-methylquinolin-2-yl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc2ccc(C)cc2cc1C#N
InChIInChI=1S/C17H16N2O3S/c1-3-22-16(21)8-14(20)10-23-17-13(9-18)7-12-6-11(2)4-5-15(12)19-17/h4-7H,3,8,10H2,1-2H3
InChIKeyQHSVAMOVYVHWMB-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.03
Rot. Bonds6

About ethyl 4-(3-cyano-6-methylquinolin-2-yl)sulfanyl-3-oxobutanoate

ethyl 4-(3-cyano-6-methylquinolin-2-yl)sulfanyl-3-oxobutanoate (PubChem CID 653094) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl 4-(3-cyano-6-methylquinolin-2-yl)sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-cyano-6-methylquinolin-2-yl)sulfanyl-3-oxobutanoate
PubChem CID653094
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Nameethyl 4-(3-cyano-6-methylquinolin-2-yl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc2ccc(C)cc2cc1C#N
InChIInChI=1S/C17H16N2O3S/c1-3-22-16(21)8-14(20)10-23-17-13(9-18)7-12-6-11(2)4-5-15(12)19-17/h4-7H,3,8,10H2,1-2H3
InChIKeyQHSVAMOVYVHWMB-UHFFFAOYSA-N
XLogP3.03
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-quinolin-2-ylsulfanylacetate
CID 737004
Methyl 2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetate
CID 855796
3-(4-Methylquinolin-2-yl)sulfanyloxolan-2-one
CID 4546463
Ethyl 4-(3-cyano-6-ethyl-5-methylpyridin-2-yl)sulfanyl-3-oxobutanoate
CID 1963384
(3-Cyano-5,7-dimethyl-quinolin-2-ylsulfanyl)-acetic acid methyl ester
CID 648917
(3-Cyano-7-methyl-quinolin-2-ylsulfanyl)-acetic acid ethyl ester
CID 649380
(3-Cyano-7-methyl-quinolin-2-ylsulfanyl)-acetic acid methyl ester
CID 654307
2-(3-Cyano-6-ethyl-quinolin-2-ylsulfanyl)-N,N-diethyl-acetamide
CID 654548
Ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
CID 658132
(3-Cyano-6-methyl-quinolin-2-ylsulfanyl)-acetic acid ethyl ester
CID 865641
methyl 4-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
CID 973716
4-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-3-oxo-butyric acid ethyl ester
CID 2062261

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyano-6-methylquinolin-2-yl)sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 4-(3-cyano-6-methylquinolin-2-yl)sulfanyl-3-oxobutanoate (CID 653094) is ethyl 4-(3-cyano-6-methylquinolin-2-yl)sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(3-cyano-6-methylquinolin-2-yl)sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-(3-cyano-6-methylquinolin-2-yl)sulfanyl-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc2ccc(C)cc2cc1C#N.
What is the InChIKey of ethyl 4-(3-cyano-6-methylquinolin-2-yl)sulfanyl-3-oxobutanoate?
The InChIKey is QHSVAMOVYVHWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-3-22-16(21)8-14(20)10-23-17-13(9-18)7-12-6-11(2)4-5-15(12)19-17/h4-7H,3,8,10H2,1-2H3.
What are the key properties of ethyl 4-(3-cyano-6-methylquinolin-2-yl)sulfanyl-3-oxobutanoate?
ethyl 4-(3-cyano-6-methylquinolin-2-yl)sulfanyl-3-oxobutanoate has a molecular weight of 328.39 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyano-6-methylquinolin-2-yl)sulfanyl-3-oxobutanoate is sourced from PubChem (CID 653094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).