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

C19H11N3S — CID 168746653

IUPAC12-isoquinolin-3-yl-8-thia-3,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESc1ccc2cc(-c3cc4c(cn3)sc3cccnc34)ncc2c1
InChIInChI=1S/C19H11N3S/c1-2-5-13-10-21-15(8-12(13)4-1)16-9-14-18(11-22-16)23-17-6-3-7-20-19(14)17/h1-11H
InChIKeyOEBZTEFPFQHSCI-UHFFFAOYSA-N
MW313.38 g/mol
LogP5.06
Rot. Bonds1

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

12-isoquinolin-3-yl-8-thia-3,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 168746653) has the molecular formula C19H11N3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 12-isoquinolin-3-yl-8-thia-3,11-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-3,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID168746653
Molecular FormulaC19H11N3S
Molecular Weight313.38 g/mol
Exact Mass313.07
IUPAC Name12-isoquinolin-3-yl-8-thia-3,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESc1ccc2cc(-c3cc4c(cn3)sc3cccnc34)ncc2c1
InChIInChI=1S/C19H11N3S/c1-2-5-13-10-21-15(8-12(13)4-1)16-9-14-18(11-22-16)23-17-6-3-7-20-19(14)17/h1-11H
InChIKeyOEBZTEFPFQHSCI-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

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Frequently Asked Questions

What is the IUPAC name of 12-isoquinolin-3-yl-8-thia-3,11-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-3,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 168746653) is 12-isoquinolin-3-yl-8-thia-3,11-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-3,11-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-3,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is c1ccc2cc(-c3cc4c(cn3)sc3cccnc34)ncc2c1.
What is the InChIKey of 12-isoquinolin-3-yl-8-thia-3,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is OEBZTEFPFQHSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3S/c1-2-5-13-10-21-15(8-12(13)4-1)16-9-14-18(11-22-16)23-17-6-3-7-20-19(14)17/h1-11H.
What are the key properties of 12-isoquinolin-3-yl-8-thia-3,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
12-isoquinolin-3-yl-8-thia-3,11-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-3,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 168746653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).