ethyl 2-[(3-cyano-4-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]acetate

C15H18N2O3S — CID 646164

IUPACethyl 2-[(3-cyano-4-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(C)C2=C(CCCC2=O)N1
InChIInChI=1S/C15H18N2O3S/c1-3-20-13(19)8-21-15-10(7-16)9(2)14-11(17-15)5-4-6-12(14)18/h9,17H,3-6,8H2,1-2H3
InChIKeyOWOPSUMVURRAJU-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.26
Rot. Bonds4

About ethyl 2-[(3-cyano-4-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]acetate

ethyl 2-[(3-cyano-4-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]acetate (PubChem CID 646164) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is ethyl 2-[(3-cyano-4-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-cyano-4-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]acetate
PubChem CID646164
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Nameethyl 2-[(3-cyano-4-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(C)C2=C(CCCC2=O)N1
InChIInChI=1S/C15H18N2O3S/c1-3-20-13(19)8-21-15-10(7-16)9(2)14-11(17-15)5-4-6-12(14)18/h9,17H,3-6,8H2,1-2H3
InChIKeyOWOPSUMVURRAJU-UHFFFAOYSA-N
XLogP2.26
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-cyano-4-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-cyano-4-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]acetate (CID 646164) is ethyl 2-[(3-cyano-4-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-cyano-4-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-cyano-4-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]acetate is CCOC(=O)CSC1=C(C#N)C(C)C2=C(CCCC2=O)N1.
What is the InChIKey of ethyl 2-[(3-cyano-4-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]acetate?
The InChIKey is OWOPSUMVURRAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-20-13(19)8-21-15-10(7-16)9(2)14-11(17-15)5-4-6-12(14)18/h9,17H,3-6,8H2,1-2H3.
What are the key properties of ethyl 2-[(3-cyano-4-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]acetate?
ethyl 2-[(3-cyano-4-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]acetate has a molecular weight of 306.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-cyano-4-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 646164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).