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

C19H20N2O3S — CID 1378506

IUPACethyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2
InChIInChI=1S/C19H20N2O3S/c1-3-23-17(22)11-25-19-14(10-20)18(16-9-8-12(2)24-16)13-6-4-5-7-15(13)21-19/h8-9H,3-7,11H2,1-2H3
InChIKeyYWKLTNVPPNEQGH-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.06
Rot. Bonds5

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

ethyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate (PubChem CID 1378506) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is ethyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate
PubChem CID1378506
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Nameethyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2
InChIInChI=1S/C19H20N2O3S/c1-3-23-17(22)11-25-19-14(10-20)18(16-9-8-12(2)24-16)13-6-4-5-7-15(13)21-19/h8-9H,3-7,11H2,1-2H3
InChIKeyYWKLTNVPPNEQGH-UHFFFAOYSA-N
XLogP4.06
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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-(2-furyl)-6-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3,5-dicarbonitrile
CID 571407
Methyl {[6-amino-3,5-dicyano-4-(furan-2-yl)pyridin-2-yl]sulfanyl}acetate
CID 1898787
2-[[3-Cyano-6-(2-furanyl)-4-(trifluoromethyl)-2-pyridinyl]thio]propanoic acid ethyl ester
CID 647959
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
2-Methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 661529
6-Cyclopropyl-2-(ethylthio)-4-(2-furyl)nicotinonitrile
CID 694333
2-Amino-4-(furan-2-yl)-6-(2-oxocyclohexyl)sulfanylpyridine-3,5-dicarbonitrile
CID 2998839
(6-Amino-3,5-dicyano-4-furan-2-yl-pyridin-2-ylsulfanyl)-acetic acid propyl ester
CID 3129288

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate (CID 1378506) is ethyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2.
What is the InChIKey of ethyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate?
The InChIKey is YWKLTNVPPNEQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-3-23-17(22)11-25-19-14(10-20)18(16-9-8-12(2)24-16)13-6-4-5-7-15(13)21-19/h8-9H,3-7,11H2,1-2H3.
What are the key properties of ethyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate?
ethyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate has a molecular weight of 356.45 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 1378506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).