12-ethyl-11-methyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C20H20N4S — CID 19583878

IUPAC12-ethyl-11-methyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCc1c(C)sc2ncn3nc(C4CC4c4ccc(C)cc4)nc3c12
InChIInChI=1S/C20H20N4S/c1-4-14-12(3)25-20-17(14)19-22-18(23-24(19)10-21-20)16-9-15(16)13-7-5-11(2)6-8-13/h5-8,10,15-16H,4,9H2,1-3H3
InChIKeyIXTIMDNXEMURGN-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.79
Rot. Bonds3

About 12-ethyl-11-methyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

12-ethyl-11-methyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19583878) has the molecular formula C20H20N4S and a molecular weight of 348.48 g/mol. Its IUPAC name is 12-ethyl-11-methyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name12-ethyl-11-methyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19583878
Molecular FormulaC20H20N4S
Molecular Weight348.48 g/mol
Exact Mass348.14
IUPAC Name12-ethyl-11-methyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCc1c(C)sc2ncn3nc(C4CC4c4ccc(C)cc4)nc3c12
InChIInChI=1S/C20H20N4S/c1-4-14-12(3)25-20-17(14)19-22-18(23-24(19)10-21-20)16-9-15(16)13-7-5-11(2)6-8-13/h5-8,10,15-16H,4,9H2,1-3H3
InChIKeyIXTIMDNXEMURGN-UHFFFAOYSA-N
XLogP4.79
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-ethyl-11-methyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-11-methyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 12-ethyl-11-methyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19583878) is 12-ethyl-11-methyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 12-ethyl-11-methyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 12-ethyl-11-methyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCc1c(C)sc2ncn3nc(C4CC4c4ccc(C)cc4)nc3c12.
What is the InChIKey of 12-ethyl-11-methyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is IXTIMDNXEMURGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S/c1-4-14-12(3)25-20-17(14)19-22-18(23-24(19)10-21-20)16-9-15(16)13-7-5-11(2)6-8-13/h5-8,10,15-16H,4,9H2,1-3H3.
What are the key properties of 12-ethyl-11-methyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
12-ethyl-11-methyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 348.48 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-11-methyl-4-[2-(4-methylphenyl)cyclopropyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19583878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).