methyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate

C18H18N2O3S — CID 657871

IUPACmethyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2
InChIInChI=1S/C18H18N2O3S/c1-11-7-8-15(23-11)17-12-5-3-4-6-14(12)20-18(13(17)9-19)24-10-16(21)22-2/h7-8H,3-6,10H2,1-2H3
InChIKeyJGDDLGRMLWKQSF-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.67
Rot. Bonds4

About methyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate

methyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate (PubChem CID 657871) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate
PubChem CID657871
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namemethyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2
InChIInChI=1S/C18H18N2O3S/c1-11-7-8-15(23-11)17-12-5-3-4-6-14(12)20-18(13(17)9-19)24-10-16(21)22-2/h7-8H,3-6,10H2,1-2H3
InChIKeyJGDDLGRMLWKQSF-UHFFFAOYSA-N
XLogP3.67
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate (CID 657871) is methyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate is COC(=O)CSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2.
What is the InChIKey of methyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate?
The InChIKey is JGDDLGRMLWKQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-11-7-8-15(23-11)17-12-5-3-4-6-14(12)20-18(13(17)9-19)24-10-16(21)22-2/h7-8H,3-6,10H2,1-2H3.
What are the key properties of methyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate?
methyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate has a molecular weight of 342.42 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 657871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).