3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene

C13H8N2S — CID 59359205

IUPAC3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene
SMILESc1ccc2c(c1)c1sccc1n1nccc21
InChIInChI=1S/C13H8N2S/c1-2-4-10-9(3-1)11-5-7-14-15(11)12-6-8-16-13(10)12/h1-8H
InChIKeyIIXGCRCQPBYBJY-UHFFFAOYSA-N
MW224.29 g/mol
LogP3.70
Rot. Bonds

About 3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene

3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene (PubChem CID 59359205) has the molecular formula C13H8N2S and a molecular weight of 224.29 g/mol. Its IUPAC name is 3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene.

Molecular Properties

Compound Name3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene
PubChem CID59359205
Molecular FormulaC13H8N2S
Molecular Weight224.29 g/mol
Exact Mass224.04
IUPAC Name3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene
SMILESc1ccc2c(c1)c1sccc1n1nccc21
InChIInChI=1S/C13H8N2S/c1-2-4-10-9(3-1)11-5-7-14-15(11)12-6-8-16-13(10)12/h1-8H
InChIKeyIIXGCRCQPBYBJY-UHFFFAOYSA-N
XLogP3.70
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

15-[3-(9-phenylcarbazol-3-yl)phenyl]-3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,8,10,13,15-heptaene
CID 59358984
13-nitro-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene
CID 118198065
6-carbazol-9-ylpyrazolo[1,5-f]phenanthridine
CID 59358302
14-carbazol-9-yl-9-methyl-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene
CID 59358801
10-methoxy-20-thia-5,6-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7(12),8,10,14,16,18-nonaene
CID 102193064
5,6-bis(4-chlorophenyl)pyrazolo[5,1-a]isoquinoline
CID 56648998
CID 59359420
CID 59359420
9-(6-bromothieno[3,2-b]thiophen-5-yl)carbazole
CID 146321312
thieno[3,2-b][1]benzothiole
CID 605457
iridium;8-phenyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide
CID 59359036
thieno[3,2-c]isochromen-5-one
CID 134948008
2,3,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaene
CID 58162469

Frequently Asked Questions

What is the IUPAC name of 3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene?
The IUPAC name of 3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene (CID 59359205) is 3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene.
What is the SMILES notation for 3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene?
The canonical SMILES for 3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene is c1ccc2c(c1)c1sccc1n1nccc21.
What is the InChIKey of 3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene?
The InChIKey is IIXGCRCQPBYBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2S/c1-2-4-10-9(3-1)11-5-7-14-15(11)12-6-8-16-13(10)12/h1-8H.
What are the key properties of 3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene?
3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene has a molecular weight of 224.29 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),4,8,10,12,14-heptaene is sourced from PubChem (CID 59359205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).