3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C24H20N4S — CID 5066947

IUPAC3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c(SCc2nc3ccccc3[nH]2)nc(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C24H20N4S/c25-14-19-17-10-4-5-11-18(17)23(16-8-2-1-3-9-16)28-24(19)29-15-22-26-20-12-6-7-13-21(20)27-22/h1-3,6-9,12-13H,4-5,10-11,15H2,(H,26,27)
InChIKeyXFVNYFPJCMEDBN-UHFFFAOYSA-N
MW396.52 g/mol
LogP5.67
Rot. Bonds4

About 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 5066947) has the molecular formula C24H20N4S and a molecular weight of 396.52 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID5066947
Molecular FormulaC24H20N4S
Molecular Weight396.52 g/mol
Exact Mass396.14
IUPAC Name3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c(SCc2nc3ccccc3[nH]2)nc(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C24H20N4S/c25-14-19-17-10-4-5-11-18(17)23(16-8-2-1-3-9-16)28-24(19)29-15-22-26-20-12-6-7-13-21(20)27-22/h1-3,6-9,12-13H,4-5,10-11,15H2,(H,26,27)
InChIKeyXFVNYFPJCMEDBN-UHFFFAOYSA-N
XLogP5.67
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 2768142
3-benzylsulfanyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 2390753
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile
CID 46703322
3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 3724129
2-(1H-benzimidazol-2-ylmethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 667183
2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride
CID 163329153
1-(4-chlorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 3553678
3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 3766828
3-[(2-chlorophenyl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 3585332
2-(1H-benzimidazol-2-ylmethylamino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 137206090
2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile
CID 1006253
2-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-prop-2-enylpropanedinitrile
CID 71945169

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 5066947) is 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is N#Cc1c(SCc2nc3ccccc3[nH]2)nc(-c2ccccc2)c2c1CCCC2.
What is the InChIKey of 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is XFVNYFPJCMEDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4S/c25-14-19-17-10-4-5-11-18(17)23(16-8-2-1-3-9-16)28-24(19)29-15-22-26-20-12-6-7-13-21(20)27-22/h1-3,6-9,12-13H,4-5,10-11,15H2,(H,26,27).
What are the key properties of 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 396.52 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 5066947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).