methyl 2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetate

C15H14N2O3S — CID 656128

IUPACmethyl 2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetate
SMILESCCOc1ccc2cc(C#N)c(SCC(=O)OC)nc2c1
InChIInChI=1S/C15H14N2O3S/c1-3-20-12-5-4-10-6-11(8-16)15(17-13(10)7-12)21-9-14(18)19-2/h4-7H,3,9H2,1-2H3
InChIKeyBNHBWNCPVUXJFN-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.77
Rot. Bonds5

About methyl 2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetate

methyl 2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetate (PubChem CID 656128) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is methyl 2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetate
PubChem CID656128
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Namemethyl 2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetate
SMILESCCOc1ccc2cc(C#N)c(SCC(=O)OC)nc2c1
InChIInChI=1S/C15H14N2O3S/c1-3-20-12-5-4-10-6-11(8-16)15(17-13(10)7-12)21-9-14(18)19-2/h4-7H,3,9H2,1-2H3
InChIKeyBNHBWNCPVUXJFN-UHFFFAOYSA-N
XLogP2.77
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-Cyano-4-(2-methoxyphenyl)-6-phenyl-pyridin-2-yl)sulfanylethanoic acid
CID 1049793
{[3-Cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl}acetic acid
CID 1047171
N'-acetyl-2-(3-ethyl-7-methoxyquinolin-2-yl)sulfanylacetohydrazide
CID 855603
6-Methoxy-2-methylthioquinoline-3-carbonitrile
CID 865458
2-Ethylsulfanyl-6-methoxy-quinoline-3-carbonitrile
CID 865459
7-(2-Oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
CID 1433869
7-Ethoxy-2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-quinoline-3-carbonitrile
CID 648826
7-Ethoxy-2-[2-(4-methyl-piperidin-1-yl)-2-oxo-ethylsulfanyl]-quinoline-3-carbonitrile
CID 648869
(7-Cyano-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid ethyl ester
CID 649622
(7-Cyano-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid cyclohexyl ester
CID 650077
(3-Cyano-7-methoxy-quinolin-2-ylsulfanyl)-acetic acid ethyl ester
CID 651177
(7-Cyano-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid methyl ester
CID 651585

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetate?
The IUPAC name of methyl 2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetate (CID 656128) is methyl 2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetate is CCOc1ccc2cc(C#N)c(SCC(=O)OC)nc2c1.
What is the InChIKey of methyl 2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetate?
The InChIKey is BNHBWNCPVUXJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-3-20-12-5-4-10-6-11(8-16)15(17-13(10)7-12)21-9-14(18)19-2/h4-7H,3,9H2,1-2H3.
What are the key properties of methyl 2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetate?
methyl 2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetate has a molecular weight of 302.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 656128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).