13-methyl-4-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,12-tetraene-6,11-dione

C12H7F3N2O2S — CID 6461600

IUPAC13-methyl-4-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,12-tetraene-6,11-dione
SMILESCc1cc(=O)[nH]c2sc3c(=O)cc(C(F)(F)F)[nH]c3c12
InChIInChI=1S/C12H7F3N2O2S/c1-4-2-7(19)17-11-8(4)9-10(20-11)5(18)3-6(16-9)12(13,14)15/h2-3H,1H3,(H,16,18)(H,17,19)
InChIKeyQUJXVHMBLNOMRC-UHFFFAOYSA-N
MW300.26 g/mol
LogP2.76
Rot. Bonds

About 13-methyl-4-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,12-tetraene-6,11-dione

13-methyl-4-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,12-tetraene-6,11-dione (PubChem CID 6461600) has the molecular formula C12H7F3N2O2S and a molecular weight of 300.26 g/mol. Its IUPAC name is 13-methyl-4-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,12-tetraene-6,11-dione.

Molecular Properties

Compound Name13-methyl-4-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,12-tetraene-6,11-dione
PubChem CID6461600
Molecular FormulaC12H7F3N2O2S
Molecular Weight300.26 g/mol
Exact Mass300.02
IUPAC Name13-methyl-4-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,12-tetraene-6,11-dione
SMILESCc1cc(=O)[nH]c2sc3c(=O)cc(C(F)(F)F)[nH]c3c12
InChIInChI=1S/C12H7F3N2O2S/c1-4-2-7(19)17-11-8(4)9-10(20-11)5(18)3-6(16-9)12(13,14)15/h2-3H,1H3,(H,16,18)(H,17,19)
InChIKeyQUJXVHMBLNOMRC-UHFFFAOYSA-N
XLogP2.76
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-4-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,12-tetraene-6,11-dione?
The IUPAC name of 13-methyl-4-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,12-tetraene-6,11-dione (CID 6461600) is 13-methyl-4-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,12-tetraene-6,11-dione.
What is the SMILES notation for 13-methyl-4-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,12-tetraene-6,11-dione?
The canonical SMILES for 13-methyl-4-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,12-tetraene-6,11-dione is Cc1cc(=O)[nH]c2sc3c(=O)cc(C(F)(F)F)[nH]c3c12.
What is the InChIKey of 13-methyl-4-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,12-tetraene-6,11-dione?
The InChIKey is QUJXVHMBLNOMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O2S/c1-4-2-7(19)17-11-8(4)9-10(20-11)5(18)3-6(16-9)12(13,14)15/h2-3H,1H3,(H,16,18)(H,17,19).
What are the key properties of 13-methyl-4-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,12-tetraene-6,11-dione?
13-methyl-4-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,12-tetraene-6,11-dione has a molecular weight of 300.26 g/mol, XLogP of 2.76, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-4-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,12-tetraene-6,11-dione is sourced from PubChem (CID 6461600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).