12-cyclobutyl-2,5-dimethyl-11-phenyl-6-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,12-tetraene-8,10-dione

C21H19N3O2S — CID 130200311

IUPAC12-cyclobutyl-2,5-dimethyl-11-phenyl-6-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,12-tetraene-8,10-dione
SMILESCc1cc2c(s1)c(=O)c1c(=O)n(-c3ccccc3)c(C3CCC3)nc1n2C
InChIInChI=1S/C21H19N3O2S/c1-12-11-15-18(27-12)17(25)16-20(23(15)2)22-19(13-7-6-8-13)24(21(16)26)14-9-4-3-5-10-14/h3-5,9-11,13H,6-8H2,1-2H3
InChIKeyIOWPFPFNTQWQBY-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.88
Rot. Bonds2

About 12-cyclobutyl-2,5-dimethyl-11-phenyl-6-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,12-tetraene-8,10-dione

12-cyclobutyl-2,5-dimethyl-11-phenyl-6-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,12-tetraene-8,10-dione (PubChem CID 130200311) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 12-cyclobutyl-2,5-dimethyl-11-phenyl-6-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,12-tetraene-8,10-dione.

Molecular Properties

Compound Name12-cyclobutyl-2,5-dimethyl-11-phenyl-6-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,12-tetraene-8,10-dione
PubChem CID130200311
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name12-cyclobutyl-2,5-dimethyl-11-phenyl-6-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,12-tetraene-8,10-dione
SMILESCc1cc2c(s1)c(=O)c1c(=O)n(-c3ccccc3)c(C3CCC3)nc1n2C
InChIInChI=1S/C21H19N3O2S/c1-12-11-15-18(27-12)17(25)16-20(23(15)2)22-19(13-7-6-8-13)24(21(16)26)14-9-4-3-5-10-14/h3-5,9-11,13H,6-8H2,1-2H3
InChIKeyIOWPFPFNTQWQBY-UHFFFAOYSA-N
XLogP3.88
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-cyclobutyl-2,5-dimethyl-11-phenyl-6-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,12-tetraene-8,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-cyclobutyl-2,5-dimethyl-11-phenyl-6-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,12-tetraene-8,10-dione?
The IUPAC name of 12-cyclobutyl-2,5-dimethyl-11-phenyl-6-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,12-tetraene-8,10-dione (CID 130200311) is 12-cyclobutyl-2,5-dimethyl-11-phenyl-6-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,12-tetraene-8,10-dione.
What is the SMILES notation for 12-cyclobutyl-2,5-dimethyl-11-phenyl-6-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,12-tetraene-8,10-dione?
The canonical SMILES for 12-cyclobutyl-2,5-dimethyl-11-phenyl-6-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,12-tetraene-8,10-dione is Cc1cc2c(s1)c(=O)c1c(=O)n(-c3ccccc3)c(C3CCC3)nc1n2C.
What is the InChIKey of 12-cyclobutyl-2,5-dimethyl-11-phenyl-6-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,12-tetraene-8,10-dione?
The InChIKey is IOWPFPFNTQWQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-12-11-15-18(27-12)17(25)16-20(23(15)2)22-19(13-7-6-8-13)24(21(16)26)14-9-4-3-5-10-14/h3-5,9-11,13H,6-8H2,1-2H3.
What are the key properties of 12-cyclobutyl-2,5-dimethyl-11-phenyl-6-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,12-tetraene-8,10-dione?
12-cyclobutyl-2,5-dimethyl-11-phenyl-6-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,12-tetraene-8,10-dione has a molecular weight of 377.47 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclobutyl-2,5-dimethyl-11-phenyl-6-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,12-tetraene-8,10-dione is sourced from PubChem (CID 130200311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).