10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaene

C11H6N4S — CID 56642152

IUPAC10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaene
SMILESc1ccc2c3nn4cnnc4sc-3cc2c1
InChIInChI=1S/C11H6N4S/c1-2-4-8-7(3-1)5-9-10(8)14-15-6-12-13-11(15)16-9/h1-6H
InChIKeyJQMVEOCZKLBLBL-UHFFFAOYSA-N
MW226.26 g/mol
LogP2.44
Rot. Bonds

About 10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaene

10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaene (PubChem CID 56642152) has the molecular formula C11H6N4S and a molecular weight of 226.26 g/mol. Its IUPAC name is 10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaene.

Molecular Properties

Compound Name10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaene
PubChem CID56642152
Molecular FormulaC11H6N4S
Molecular Weight226.26 g/mol
Exact Mass226.03
IUPAC Name10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaene
SMILESc1ccc2c3nn4cnnc4sc-3cc2c1
InChIInChI=1S/C11H6N4S/c1-2-4-8-7(3-1)5-9-10(8)14-15-6-12-13-11(15)16-9/h1-6H
InChIKeyJQMVEOCZKLBLBL-UHFFFAOYSA-N
XLogP2.44
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaene?
The IUPAC name of 10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaene (CID 56642152) is 10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaene.
What is the SMILES notation for 10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaene?
The canonical SMILES for 10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaene is c1ccc2c3nn4cnnc4sc-3cc2c1.
What is the InChIKey of 10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaene?
The InChIKey is JQMVEOCZKLBLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4S/c1-2-4-8-7(3-1)5-9-10(8)14-15-6-12-13-11(15)16-9/h1-6H.
What are the key properties of 10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaene?
10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaene has a molecular weight of 226.26 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaene is sourced from PubChem (CID 56642152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).