3-(2-methylpropylsulfanyl)-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C18H20N2S2 — CID 920423

IUPAC3-(2-methylpropylsulfanyl)-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCC(C)CSc1nc(-c2cccs2)c2c(c1C#N)CCCC2
InChIInChI=1S/C18H20N2S2/c1-12(2)11-22-18-15(10-19)13-6-3-4-7-14(13)17(20-18)16-8-5-9-21-16/h5,8-9,12H,3-4,6-7,11H2,1-2H3
InChIKeyXWFWHBCHQBBWTR-UHFFFAOYSA-N
MW328.51 g/mol
LogP5.31
Rot. Bonds4

About 3-(2-methylpropylsulfanyl)-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-(2-methylpropylsulfanyl)-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 920423) has the molecular formula C18H20N2S2 and a molecular weight of 328.51 g/mol. Its IUPAC name is 3-(2-methylpropylsulfanyl)-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-(2-methylpropylsulfanyl)-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID920423
Molecular FormulaC18H20N2S2
Molecular Weight328.51 g/mol
Exact Mass328.11
IUPAC Name3-(2-methylpropylsulfanyl)-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCC(C)CSc1nc(-c2cccs2)c2c(c1C#N)CCCC2
InChIInChI=1S/C18H20N2S2/c1-12(2)11-22-18-15(10-19)13-6-3-4-7-14(13)17(20-18)16-8-5-9-21-16/h5,8-9,12H,3-4,6-7,11H2,1-2H3
InChIKeyXWFWHBCHQBBWTR-UHFFFAOYSA-N
XLogP5.31
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfanyl)-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-(2-methylpropylsulfanyl)-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 920423) is 3-(2-methylpropylsulfanyl)-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-(2-methylpropylsulfanyl)-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-(2-methylpropylsulfanyl)-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is CC(C)CSc1nc(-c2cccs2)c2c(c1C#N)CCCC2.
What is the InChIKey of 3-(2-methylpropylsulfanyl)-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is XWFWHBCHQBBWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S2/c1-12(2)11-22-18-15(10-19)13-6-3-4-7-14(13)17(20-18)16-8-5-9-21-16/h5,8-9,12H,3-4,6-7,11H2,1-2H3.
What are the key properties of 3-(2-methylpropylsulfanyl)-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-(2-methylpropylsulfanyl)-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 328.51 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfanyl)-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 920423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).