3-thia-10,13,16-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,5,7,9,11,13,15-heptaene

C12H7N3S — CID 171904756

IUPAC3-thia-10,13,16-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,5,7,9,11,13,15-heptaene
SMILESC1=NC=c2nc3ccc4c(c3nc21)SCC=4
InChIInChI=1S/C12H7N3S/c1-2-8-11(12-7(1)3-4-16-12)15-10-6-13-5-9(10)14-8/h1-3,5-6H,4H2
InChIKeyQKYTXRFFLPOEBV-UHFFFAOYSA-N
MW225.28 g/mol
LogP0.69
Rot. Bonds

About 3-thia-10,13,16-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,5,7,9,11,13,15-heptaene

3-thia-10,13,16-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,5,7,9,11,13,15-heptaene (PubChem CID 171904756) has the molecular formula C12H7N3S and a molecular weight of 225.28 g/mol. Its IUPAC name is 3-thia-10,13,16-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,5,7,9,11,13,15-heptaene.

Molecular Properties

Compound Name3-thia-10,13,16-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,5,7,9,11,13,15-heptaene
PubChem CID171904756
Molecular FormulaC12H7N3S
Molecular Weight225.28 g/mol
Exact Mass225.04
IUPAC Name3-thia-10,13,16-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,5,7,9,11,13,15-heptaene
SMILESC1=NC=c2nc3ccc4c(c3nc21)SCC=4
InChIInChI=1S/C12H7N3S/c1-2-8-11(12-7(1)3-4-16-12)15-10-6-13-5-9(10)14-8/h1-3,5-6H,4H2
InChIKeyQKYTXRFFLPOEBV-UHFFFAOYSA-N
XLogP0.69
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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[1,4]Thiazino[3,2-b]carbazole
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[1,4]Thiazino[2,3-c]carbazole
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[1,4]Thiazino[2,3-a]carbazole
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2H-Pyrrolo[2,3-f]benzothiazole
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2h-Pyrrolo[3,2-f]benzothiazole
CID 45077423
3-Thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene
CID 67626617
2H-thieno[2,3-f]indole
CID 67688592
9H-thieno[2,3-i][1,5]benzodiazepine
CID 68945229

Frequently Asked Questions

What is the IUPAC name of 3-thia-10,13,16-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,5,7,9,11,13,15-heptaene?
The IUPAC name of 3-thia-10,13,16-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,5,7,9,11,13,15-heptaene (CID 171904756) is 3-thia-10,13,16-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,5,7,9,11,13,15-heptaene.
What is the SMILES notation for 3-thia-10,13,16-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,5,7,9,11,13,15-heptaene?
The canonical SMILES for 3-thia-10,13,16-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,5,7,9,11,13,15-heptaene is C1=NC=c2nc3ccc4c(c3nc21)SCC=4.
What is the InChIKey of 3-thia-10,13,16-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,5,7,9,11,13,15-heptaene?
The InChIKey is QKYTXRFFLPOEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3S/c1-2-8-11(12-7(1)3-4-16-12)15-10-6-13-5-9(10)14-8/h1-3,5-6H,4H2.
What are the key properties of 3-thia-10,13,16-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,5,7,9,11,13,15-heptaene?
3-thia-10,13,16-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,5,7,9,11,13,15-heptaene has a molecular weight of 225.28 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-10,13,16-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,5,7,9,11,13,15-heptaene is sourced from PubChem (CID 171904756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).