3-thia-14,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene

C13H8N2S — CID 144569176

IUPAC3-thia-14,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene
SMILESc1cnc2[nH]c3c(ccc4ccsc43)c2c1
InChIInChI=1S/C13H8N2S/c1-2-10-9-4-3-8-5-7-16-12(8)11(9)15-13(10)14-6-1/h1-7H,(H,14,15)
InChIKeyBRJLBEXMVBTNQC-UHFFFAOYSA-N
MW224.29 g/mol
LogP3.93
Rot. Bonds

About 3-thia-14,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene

3-thia-14,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene (PubChem CID 144569176) has the molecular formula C13H8N2S and a molecular weight of 224.29 g/mol. Its IUPAC name is 3-thia-14,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name3-thia-14,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene
PubChem CID144569176
Molecular FormulaC13H8N2S
Molecular Weight224.29 g/mol
Exact Mass224.04
IUPAC Name3-thia-14,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene
SMILESc1cnc2[nH]c3c(ccc4ccsc43)c2c1
InChIInChI=1S/C13H8N2S/c1-2-10-9-4-3-8-5-7-16-12(8)11(9)15-13(10)14-6-1/h1-7H,(H,14,15)
InChIKeyBRJLBEXMVBTNQC-UHFFFAOYSA-N
XLogP3.93
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-thia-14,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene?
The IUPAC name of 3-thia-14,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene (CID 144569176) is 3-thia-14,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene.
What is the SMILES notation for 3-thia-14,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene?
The canonical SMILES for 3-thia-14,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene is c1cnc2[nH]c3c(ccc4ccsc43)c2c1.
What is the InChIKey of 3-thia-14,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene?
The InChIKey is BRJLBEXMVBTNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2S/c1-2-10-9-4-3-8-5-7-16-12(8)11(9)15-13(10)14-6-1/h1-7H,(H,14,15).
What are the key properties of 3-thia-14,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene?
3-thia-14,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene has a molecular weight of 224.29 g/mol, XLogP of 3.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-14,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10(15),11,13-heptaene is sourced from PubChem (CID 144569176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).