4,5,12-trimethyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one

C16H14N4OS — CID 800875

IUPAC4,5,12-trimethyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
SMILESCc1sc2c(c1C)c(=O)n(-c1ccccc1)c1nnc(C)n21
InChIInChI=1S/C16H14N4OS/c1-9-10(2)22-15-13(9)14(21)20(12-7-5-4-6-8-12)16-18-17-11(3)19(15)16/h4-8H,1-3H3
InChIKeyKQCUNKCNFHPXIO-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.02
Rot. Bonds1

About 4,5,12-trimethyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one

4,5,12-trimethyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one (PubChem CID 800875) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 4,5,12-trimethyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one.

Molecular Properties

Compound Name4,5,12-trimethyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
PubChem CID800875
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name4,5,12-trimethyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
SMILESCc1sc2c(c1C)c(=O)n(-c1ccccc1)c1nnc(C)n21
InChIInChI=1S/C16H14N4OS/c1-9-10(2)22-15-13(9)14(21)20(12-7-5-4-6-8-12)16-18-17-11(3)19(15)16/h4-8H,1-3H3
InChIKeyKQCUNKCNFHPXIO-UHFFFAOYSA-N
XLogP3.02
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,5,12-trimethyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,12-trimethyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The IUPAC name of 4,5,12-trimethyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one (CID 800875) is 4,5,12-trimethyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one.
What is the SMILES notation for 4,5,12-trimethyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The canonical SMILES for 4,5,12-trimethyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one is Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c1nnc(C)n21.
What is the InChIKey of 4,5,12-trimethyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The InChIKey is KQCUNKCNFHPXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-9-10(2)22-15-13(9)14(21)20(12-7-5-4-6-8-12)16-18-17-11(3)19(15)16/h4-8H,1-3H3.
What are the key properties of 4,5,12-trimethyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
4,5,12-trimethyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one has a molecular weight of 310.38 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,12-trimethyl-8-phenyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one is sourced from PubChem (CID 800875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).