4,13-dimethyl-5-(1-phenylethenyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene

C18H17N3OS — CID 130345543

IUPAC4,13-dimethyl-5-(1-phenylethenyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
SMILESC=C(c1ccccc1)c1c(C)sc2c1COCc1nnc(C)n1-2
InChIInChI=1S/C18H17N3OS/c1-11(14-7-5-4-6-8-14)17-12(2)23-18-15(17)9-22-10-16-20-19-13(3)21(16)18/h4-8H,1,9-10H2,2-3H3
InChIKeyGBQMUZXHBVLLIV-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.04
Rot. Bonds2

About 4,13-dimethyl-5-(1-phenylethenyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene

4,13-dimethyl-5-(1-phenylethenyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene (PubChem CID 130345543) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 4,13-dimethyl-5-(1-phenylethenyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene.

Molecular Properties

Compound Name4,13-dimethyl-5-(1-phenylethenyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
PubChem CID130345543
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name4,13-dimethyl-5-(1-phenylethenyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
SMILESC=C(c1ccccc1)c1c(C)sc2c1COCc1nnc(C)n1-2
InChIInChI=1S/C18H17N3OS/c1-11(14-7-5-4-6-8-14)17-12(2)23-18-15(17)9-22-10-16-20-19-13(3)21(16)18/h4-8H,1,9-10H2,2-3H3
InChIKeyGBQMUZXHBVLLIV-UHFFFAOYSA-N
XLogP4.04
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,13-dimethyl-5-(1-phenylethenyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,13-dimethyl-5-(1-phenylethenyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
The IUPAC name of 4,13-dimethyl-5-(1-phenylethenyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene (CID 130345543) is 4,13-dimethyl-5-(1-phenylethenyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene.
What is the SMILES notation for 4,13-dimethyl-5-(1-phenylethenyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
The canonical SMILES for 4,13-dimethyl-5-(1-phenylethenyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene is C=C(c1ccccc1)c1c(C)sc2c1COCc1nnc(C)n1-2.
What is the InChIKey of 4,13-dimethyl-5-(1-phenylethenyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
The InChIKey is GBQMUZXHBVLLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-11(14-7-5-4-6-8-14)17-12(2)23-18-15(17)9-22-10-16-20-19-13(3)21(16)18/h4-8H,1,9-10H2,2-3H3.
What are the key properties of 4,13-dimethyl-5-(1-phenylethenyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
4,13-dimethyl-5-(1-phenylethenyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene has a molecular weight of 323.42 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-dimethyl-5-(1-phenylethenyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene is sourced from PubChem (CID 130345543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).