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

C17H16N2O3S — CID 658171

IUPACmethyl 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CCCC2
InChIInChI=1S/C17H16N2O3S/c1-21-15(20)10-23-17-12(9-18)16(14-7-4-8-22-14)11-5-2-3-6-13(11)19-17/h4,7-8H,2-3,5-6,10H2,1H3
InChIKeyHJGYUCSGXZMDEW-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.36
Rot. Bonds4

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

methyl 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate (PubChem CID 658171) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate
PubChem CID658171
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Namemethyl 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CCCC2
InChIInChI=1S/C17H16N2O3S/c1-21-15(20)10-23-17-12(9-18)16(14-7-4-8-22-14)11-5-2-3-6-13(11)19-17/h4,7-8H,2-3,5-6,10H2,1H3
InChIKeyHJGYUCSGXZMDEW-UHFFFAOYSA-N
XLogP3.36
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanylmethyl]benzoate
CID 139030524
6-Cyclopropyl-4-(2-furyl)-2-[(2-oxo-2-phenylethyl)thio]nicotinonitrile
CID 571251
2-Amino-4-(furan-2-yl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 571407
2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-4-(furan-2-yl)-6-methylpyridine-3-carbonitrile
CID 1121572
Methyl {[6-amino-3,5-dicyano-4-(furan-2-yl)pyridin-2-yl]sulfanyl}acetate
CID 1898787
2-Amino-6-benzylsulfanyl-4-(furan-2-yl)pyridine-3,5-dicarbonitrile
CID 747881
2-[[3-Cyano-6-(2-furanyl)-4-(trifluoromethyl)-2-pyridinyl]thio]propanoic acid ethyl ester
CID 647959
6-(Furan-2-yl)-2-methylsulfanyl-4-phenylpyridine-3-carbonitrile
CID 657930
3-Amino-4-(furan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonitrile
CID 658080
Methyl 2-[3-cyano-4-(furan-2-yl)-6-phenylpyridin-2-yl]sulfanylacetate
CID 658573
Benzyl {[6-amino-3,5-dicyano-4-(furan-2-yl)pyridin-2-yl]sulfanyl}acetate
CID 658709
6-Tert-butyl-2-[(cyanomethyl)sulfanyl]-4-(furan-2-yl)pyridine-3-carbonitrile
CID 660809

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate (CID 658171) is methyl 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate is COC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CCCC2.
What is the InChIKey of methyl 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate?
The InChIKey is HJGYUCSGXZMDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-21-15(20)10-23-17-12(9-18)16(14-7-4-8-22-14)11-5-2-3-6-13(11)19-17/h4,7-8H,2-3,5-6,10H2,1H3.
What are the key properties of methyl 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate?
methyl 2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate has a molecular weight of 328.39 g/mol, XLogP of 3.36, 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-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 658171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).