8-methoxy-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C16H13N3OS — CID 20823998

IUPAC8-methoxy-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCOc1nc2cc(-c3ccccc3)sc2n2c(C)cnc12
InChIInChI=1S/C16H13N3OS/c1-10-9-17-14-15(20-2)18-12-8-13(21-16(12)19(10)14)11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyROCPTTVMVKUQNN-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.93
Rot. Bonds2

About 8-methoxy-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

8-methoxy-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 20823998) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 8-methoxy-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name8-methoxy-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID20823998
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name8-methoxy-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCOc1nc2cc(-c3ccccc3)sc2n2c(C)cnc12
InChIInChI=1S/C16H13N3OS/c1-10-9-17-14-15(20-2)18-12-8-13(21-16(12)19(10)14)11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyROCPTTVMVKUQNN-UHFFFAOYSA-N
XLogP3.93
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 8-methoxy-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 20823998) is 8-methoxy-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 8-methoxy-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 8-methoxy-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is COc1nc2cc(-c3ccccc3)sc2n2c(C)cnc12.
What is the InChIKey of 8-methoxy-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is ROCPTTVMVKUQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-10-9-17-14-15(20-2)18-12-8-13(21-16(12)19(10)14)11-6-4-3-5-7-11/h3-9H,1-2H3.
What are the key properties of 8-methoxy-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-methoxy-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 295.37 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 20823998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).