12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C19H11N3S — CID 168746887

IUPAC12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESc1ccc2cc(-c3cc4c(cn3)sc3ccncc34)ncc2c1
InChIInChI=1S/C19H11N3S/c1-2-4-13-9-21-16(7-12(13)3-1)17-8-14-15-10-20-6-5-18(15)23-19(14)11-22-17/h1-11H
InChIKeyZBUOUWYQCKMRJM-UHFFFAOYSA-N
MW313.38 g/mol
LogP5.06
Rot. Bonds1

About 12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 168746887) has the molecular formula C19H11N3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID168746887
Molecular FormulaC19H11N3S
Molecular Weight313.38 g/mol
Exact Mass313.07
IUPAC Name12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESc1ccc2cc(-c3cc4c(cn3)sc3ccncc34)ncc2c1
InChIInChI=1S/C19H11N3S/c1-2-4-13-9-21-16(7-12(13)3-1)17-8-14-15-10-20-6-5-18(15)23-19(14)11-22-17/h1-11H
InChIKeyZBUOUWYQCKMRJM-UHFFFAOYSA-N
XLogP5.06
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.38
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-isoquinolin-3-yl-8-thia-3,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 168746653
11-isoquinolin-3-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 168747147
8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 12534759
5-isoquinolin-3-yl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 168745971
1-(2,6-naphthyridin-3-yl)-[1]benzothiolo[3,2-c]pyridine
CID 168746343
17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 156501515
5-quinolin-2-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 168746572
1-isoquinolin-3-yl-[1]benzothiolo[2,3-c]pyridine
CID 168745873
10-isoquinolin-3-yl-5-phenylbenzo[g]isoquinoline
CID 59183169
ethane;8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 123231832
8-[17-([1]benzothiolo[3,2-c]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[3,2-c]pyridine
CID 139483993
N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-8-amine
CID 163856716

Frequently Asked Questions

What is the IUPAC name of 12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 168746887) is 12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is c1ccc2cc(-c3cc4c(cn3)sc3ccncc34)ncc2c1.
What is the InChIKey of 12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is ZBUOUWYQCKMRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3S/c1-2-4-13-9-21-16(7-12(13)3-1)17-8-14-15-10-20-6-5-18(15)23-19(14)11-22-17/h1-11H.
What are the key properties of 12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 313.38 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-isoquinolin-3-yl-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 168746887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).