2-(2,4,6,8-tetrathiatricyclo[7.5.0.03,7]tetradec-3(7)-en-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine

C15H14N2S6 — CID 101396030

IUPAC2-(2,4,6,8-tetrathiatricyclo[7.5.0.03,7]tetradec-3(7)-en-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine
SMILESc1cnc2c(n1)SC(=C1SC3=C(S1)SC1CCCCCC1S3)S2
InChIInChI=1S/C15H14N2S6/c1-2-4-8-9(5-3-1)19-13-12(18-8)22-15(23-13)14-20-10-11(21-14)17-7-6-16-10/h6-9H,1-5H2
InChIKeyANKPBZPVDYVBSG-UHFFFAOYSA-N
MW414.69 g/mol
LogP6.59
Rot. Bonds

About 2-(2,4,6,8-tetrathiatricyclo[7.5.0.03,7]tetradec-3(7)-en-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine

2-(2,4,6,8-tetrathiatricyclo[7.5.0.03,7]tetradec-3(7)-en-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine (PubChem CID 101396030) has the molecular formula C15H14N2S6 and a molecular weight of 414.69 g/mol. Its IUPAC name is 2-(2,4,6,8-tetrathiatricyclo[7.5.0.03,7]tetradec-3(7)-en-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine.

Molecular Properties

Compound Name2-(2,4,6,8-tetrathiatricyclo[7.5.0.03,7]tetradec-3(7)-en-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine
PubChem CID101396030
Molecular FormulaC15H14N2S6
Molecular Weight414.69 g/mol
Exact Mass413.95
IUPAC Name2-(2,4,6,8-tetrathiatricyclo[7.5.0.03,7]tetradec-3(7)-en-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine
SMILESc1cnc2c(n1)SC(=C1SC3=C(S1)SC1CCCCCC1S3)S2
InChIInChI=1S/C15H14N2S6/c1-2-4-8-9(5-3-1)19-13-12(18-8)22-15(23-13)14-20-10-11(21-14)17-7-6-16-10/h6-9H,1-5H2
InChIKeyANKPBZPVDYVBSG-UHFFFAOYSA-N
XLogP6.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.69
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(2,4,6,8-tetrathiatricyclo[7.5.0.03,7]tetradec-3(7)-en-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6,8-tetrathiatricyclo[7.5.0.03,7]tetradec-3(7)-en-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine?
The IUPAC name of 2-(2,4,6,8-tetrathiatricyclo[7.5.0.03,7]tetradec-3(7)-en-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine (CID 101396030) is 2-(2,4,6,8-tetrathiatricyclo[7.5.0.03,7]tetradec-3(7)-en-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine.
What is the SMILES notation for 2-(2,4,6,8-tetrathiatricyclo[7.5.0.03,7]tetradec-3(7)-en-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine?
The canonical SMILES for 2-(2,4,6,8-tetrathiatricyclo[7.5.0.03,7]tetradec-3(7)-en-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine is c1cnc2c(n1)SC(=C1SC3=C(S1)SC1CCCCCC1S3)S2.
What is the InChIKey of 2-(2,4,6,8-tetrathiatricyclo[7.5.0.03,7]tetradec-3(7)-en-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine?
The InChIKey is ANKPBZPVDYVBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S6/c1-2-4-8-9(5-3-1)19-13-12(18-8)22-15(23-13)14-20-10-11(21-14)17-7-6-16-10/h6-9H,1-5H2.
What are the key properties of 2-(2,4,6,8-tetrathiatricyclo[7.5.0.03,7]tetradec-3(7)-en-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine?
2-(2,4,6,8-tetrathiatricyclo[7.5.0.03,7]tetradec-3(7)-en-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine has a molecular weight of 414.69 g/mol, XLogP of 6.59, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6,8-tetrathiatricyclo[7.5.0.03,7]tetradec-3(7)-en-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine is sourced from PubChem (CID 101396030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).