4-quinolin-8-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C17H9N5S — CID 168746598

IUPAC4-quinolin-8-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1cnc2c(-c3ncc4sc5nccnc5c4n3)cccc2c1
InChIInChI=1S/C17H9N5S/c1-3-10-4-2-6-18-13(10)11(5-1)16-21-9-12-14(22-16)15-17(23-12)20-8-7-19-15/h1-9H
InChIKeyKVCYATHLMFVLLY-UHFFFAOYSA-N
MW315.36 g/mol
LogP3.85
Rot. Bonds1

About 4-quinolin-8-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

4-quinolin-8-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 168746598) has the molecular formula C17H9N5S and a molecular weight of 315.36 g/mol. Its IUPAC name is 4-quinolin-8-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name4-quinolin-8-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID168746598
Molecular FormulaC17H9N5S
Molecular Weight315.36 g/mol
Exact Mass315.06
IUPAC Name4-quinolin-8-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1cnc2c(-c3ncc4sc5nccnc5c4n3)cccc2c1
InChIInChI=1S/C17H9N5S/c1-3-10-4-2-6-18-13(10)11(5-1)16-21-9-12-14(22-16)15-17(23-12)20-8-7-19-15/h1-9H
InChIKeyKVCYATHLMFVLLY-UHFFFAOYSA-N
XLogP3.85
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-quinolin-8-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 4-quinolin-8-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 168746598) is 4-quinolin-8-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 4-quinolin-8-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 4-quinolin-8-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is c1cnc2c(-c3ncc4sc5nccnc5c4n3)cccc2c1.
What is the InChIKey of 4-quinolin-8-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is KVCYATHLMFVLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N5S/c1-3-10-4-2-6-18-13(10)11(5-1)16-21-9-12-14(22-16)15-17(23-12)20-8-7-19-15/h1-9H.
What are the key properties of 4-quinolin-8-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
4-quinolin-8-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 315.36 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-quinolin-8-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 168746598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).