4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile

C22H12N2S — CID 167354939

IUPAC4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc3ccccc3c3c2sc2ccccc23)cc1
InChIInChI=1S/C22H12N2S/c23-13-14-9-11-15(12-10-14)21-22-20(16-5-1-3-7-18(16)24-21)17-6-2-4-8-19(17)25-22/h1-12H
InChIKeyJFRMGJLJENPHSU-UHFFFAOYSA-N
MW336.42 g/mol
LogP6.14
Rot. Bonds1

About 4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile

4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile (PubChem CID 167354939) has the molecular formula C22H12N2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile.

Molecular Properties

Compound Name4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile
PubChem CID167354939
Molecular FormulaC22H12N2S
Molecular Weight336.42 g/mol
Exact Mass336.07
IUPAC Name4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc3ccccc3c3c2sc2ccccc23)cc1
InChIInChI=1S/C22H12N2S/c23-13-14-9-11-15(12-10-14)21-22-20(16-5-1-3-7-18(16)24-21)17-6-2-4-8-19(17)25-22/h1-12H
InChIKeyJFRMGJLJENPHSU-UHFFFAOYSA-N
XLogP6.14
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.42
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129087636
4-[4-[4-(9-oxa-14-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-12-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 170063290
6-dibenzofuran-2-yl-[1]benzothiolo[2,3-c]quinoline
CID 171407347
6-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163841629
11-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 162703566
4-(2,3,5-triphenylpyrazino[2,3-k]phenanthridin-7-yl)benzonitrile
CID 167064325
6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159603642
9,9-dimethyl-7-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)fluorene-2-carbonitrile
CID 129119500
6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129085986
6-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163602817
25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-24-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 145067398

Frequently Asked Questions

What is the IUPAC name of 4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile?
The IUPAC name of 4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile (CID 167354939) is 4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile.
What is the SMILES notation for 4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile?
The canonical SMILES for 4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile is N#Cc1ccc(-c2nc3ccccc3c3c2sc2ccccc23)cc1.
What is the InChIKey of 4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile?
The InChIKey is JFRMGJLJENPHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2S/c23-13-14-9-11-15(12-10-14)21-22-20(16-5-1-3-7-18(16)24-21)17-6-2-4-8-19(17)25-22/h1-12H.
What are the key properties of 4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile?
4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile has a molecular weight of 336.42 g/mol, XLogP of 6.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile is sourced from PubChem (CID 167354939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).