11-ethyl-7-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C15H12N4S — CID 50946465

IUPAC11-ethyl-7-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCc1cc2c(nc(-c3ccccc3)n3cnnc23)s1
InChIInChI=1S/C15H12N4S/c1-2-11-8-12-14-18-16-9-19(14)13(17-15(12)20-11)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyUAEPLOLADUDLSJ-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.57
Rot. Bonds2

About 11-ethyl-7-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

11-ethyl-7-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 50946465) has the molecular formula C15H12N4S and a molecular weight of 280.36 g/mol. Its IUPAC name is 11-ethyl-7-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name11-ethyl-7-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID50946465
Molecular FormulaC15H12N4S
Molecular Weight280.36 g/mol
Exact Mass280.08
IUPAC Name11-ethyl-7-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCc1cc2c(nc(-c3ccccc3)n3cnnc23)s1
InChIInChI=1S/C15H12N4S/c1-2-11-8-12-14-18-16-9-19(14)13(17-15(12)20-11)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyUAEPLOLADUDLSJ-UHFFFAOYSA-N
XLogP3.57
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-ethyl-7-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 11-ethyl-7-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 50946465) is 11-ethyl-7-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 11-ethyl-7-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 11-ethyl-7-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCc1cc2c(nc(-c3ccccc3)n3cnnc23)s1.
What is the InChIKey of 11-ethyl-7-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is UAEPLOLADUDLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S/c1-2-11-8-12-14-18-16-9-19(14)13(17-15(12)20-11)10-6-4-3-5-7-10/h3-9H,2H2,1H3.
What are the key properties of 11-ethyl-7-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
11-ethyl-7-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 280.36 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-7-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 50946465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).