3-[(3,4-dichlorophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C21H16Cl2N2S2 — CID 3288894

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c(SCc2ccc(Cl)c(Cl)c2)nc(-c2cccs2)c2c1CCCC2
InChIInChI=1S/C21H16Cl2N2S2/c22-17-8-7-13(10-18(17)23)12-27-21-16(11-24)14-4-1-2-5-15(14)20(25-21)19-6-3-9-26-19/h3,6-10H,1-2,4-5,12H2
InChIKeyVYSSCQKSSVMKKB-UHFFFAOYSA-N
MW431.41 g/mol
LogP7.16
Rot. Bonds4

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-[(3,4-dichlorophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 3288894) has the molecular formula C21H16Cl2N2S2 and a molecular weight of 431.41 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID3288894
Molecular FormulaC21H16Cl2N2S2
Molecular Weight431.41 g/mol
Exact Mass430.01
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c(SCc2ccc(Cl)c(Cl)c2)nc(-c2cccs2)c2c1CCCC2
InChIInChI=1S/C21H16Cl2N2S2/c22-17-8-7-13(10-18(17)23)12-27-21-16(11-24)14-4-1-2-5-15(14)20(25-21)19-6-3-9-26-19/h3,6-10H,1-2,4-5,12H2
InChIKeyVYSSCQKSSVMKKB-UHFFFAOYSA-N
XLogP7.16
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 3288894) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is N#Cc1c(SCc2ccc(Cl)c(Cl)c2)nc(-c2cccs2)c2c1CCCC2.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is VYSSCQKSSVMKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2S2/c22-17-8-7-13(10-18(17)23)12-27-21-16(11-24)14-4-1-2-5-15(14)20(25-21)19-6-3-9-26-19/h3,6-10H,1-2,4-5,12H2.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-[(3,4-dichlorophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 431.41 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 3288894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).