4-(5-methylfuran-2-yl)-2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C23H20N2O2S — CID 1108613

IUPAC4-(5-methylfuran-2-yl)-2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(SCC(=O)c3ccccc3)nc3c2CCCC3)o1
InChIInChI=1S/C23H20N2O2S/c1-15-11-12-21(27-15)22-17-9-5-6-10-19(17)25-23(18(22)13-24)28-14-20(26)16-7-3-2-4-8-16/h2-4,7-8,11-12H,5-6,9-10,14H2,1H3
InChIKeyUASNJVUGFHWBKK-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.38
Rot. Bonds5

About 4-(5-methylfuran-2-yl)-2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

4-(5-methylfuran-2-yl)-2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1108613) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 4-(5-methylfuran-2-yl)-2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(5-methylfuran-2-yl)-2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1108613
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name4-(5-methylfuran-2-yl)-2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(SCC(=O)c3ccccc3)nc3c2CCCC3)o1
InChIInChI=1S/C23H20N2O2S/c1-15-11-12-21(27-15)22-17-9-5-6-10-19(17)25-23(18(22)13-24)28-14-20(26)16-7-3-2-4-8-16/h2-4,7-8,11-12H,5-6,9-10,14H2,1H3
InChIKeyUASNJVUGFHWBKK-UHFFFAOYSA-N
XLogP5.38
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(5-methylfuran-2-yl)-2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

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
Methyl 2-[3-cyano-4-(furan-2-yl)-6-phenylpyridin-2-yl]sulfanylacetate
CID 658573
6-Tert-butyl-2-[(cyanomethyl)sulfanyl]-4-(furan-2-yl)pyridine-3-carbonitrile
CID 660809
6-Cyclopropyl-2-ethylsulfanyl-4-(furan-2-yl)pyridine-3-carbonitrile
CID 694333
2-[[3-Cyano-4-(5-methyl-2-furanyl)-5,6,7,8-tetrahydroquinolin-2-yl]thio]acetic acid methyl ester
CID 657871
2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 659886
2-[[3-cyano-4-(2-furanyl)-5,6,7,8-tetrahydroquinolin-2-yl]thio]-N-(2-methylphenyl)acetamide
CID 660052
2-{[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide
CID 660061
Ethyl {[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetate
CID 1378506
Methyl {[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetate
CID 658171
5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-N-phenylpyridine-3-carboxamide
CID 671628

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylfuran-2-yl)-2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 4-(5-methylfuran-2-yl)-2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1108613) is 4-(5-methylfuran-2-yl)-2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 4-(5-methylfuran-2-yl)-2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 4-(5-methylfuran-2-yl)-2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc(-c2c(C#N)c(SCC(=O)c3ccccc3)nc3c2CCCC3)o1.
What is the InChIKey of 4-(5-methylfuran-2-yl)-2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is UASNJVUGFHWBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-15-11-12-21(27-15)22-17-9-5-6-10-19(17)25-23(18(22)13-24)28-14-20(26)16-7-3-2-4-8-16/h2-4,7-8,11-12H,5-6,9-10,14H2,1H3.
What are the key properties of 4-(5-methylfuran-2-yl)-2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
4-(5-methylfuran-2-yl)-2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 388.49 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylfuran-2-yl)-2-phenacylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1108613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).