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

C18H20N2OS — CID 6617368

IUPAC4-(5-methylfuran-2-yl)-2-propylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCCSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2
InChIInChI=1S/C18H20N2OS/c1-3-10-22-18-14(11-19)17(16-9-8-12(2)21-16)13-6-4-5-7-15(13)20-18/h8-9H,3-7,10H2,1-2H3
InChIKeyIZRXNCAJFNNOMS-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.90
Rot. Bonds4

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

4-(5-methylfuran-2-yl)-2-propylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 6617368) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-(5-methylfuran-2-yl)-2-propylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(5-methylfuran-2-yl)-2-propylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID6617368
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name4-(5-methylfuran-2-yl)-2-propylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCCSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2
InChIInChI=1S/C18H20N2OS/c1-3-10-22-18-14(11-19)17(16-9-8-12(2)21-16)13-6-4-5-7-15(13)20-18/h8-9H,3-7,10H2,1-2H3
InChIKeyIZRXNCAJFNNOMS-UHFFFAOYSA-N
XLogP4.90
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylfuran-2-yl)-2-propylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 4-(5-methylfuran-2-yl)-2-propylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 6617368) is 4-(5-methylfuran-2-yl)-2-propylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 4-(5-methylfuran-2-yl)-2-propylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 4-(5-methylfuran-2-yl)-2-propylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CCCSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2.
What is the InChIKey of 4-(5-methylfuran-2-yl)-2-propylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is IZRXNCAJFNNOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-3-10-22-18-14(11-19)17(16-9-8-12(2)21-16)13-6-4-5-7-15(13)20-18/h8-9H,3-7,10H2,1-2H3.
What are the key properties of 4-(5-methylfuran-2-yl)-2-propylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
4-(5-methylfuran-2-yl)-2-propylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 312.44 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylfuran-2-yl)-2-propylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 6617368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).