4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

C19H12F3N3OS3 — CID 4502322

IUPAC4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
SMILESCc1ccc(C2NC(=O)c3sc4nc(C(F)(F)F)cc(-c5cccs5)c4c3N2)s1
InChIInChI=1S/C19H12F3N3OS3/c1-8-4-5-11(28-8)16-24-14-13-9(10-3-2-6-27-10)7-12(19(20,21)22)23-18(13)29-15(14)17(26)25-16/h2-7,16,24H,1H3,(H,25,26)
InChIKeyFZMPAMLBWRMYRI-UHFFFAOYSA-N
MW451.52 g/mol
LogP6.27
Rot. Bonds2

About 4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one (PubChem CID 4502322) has the molecular formula C19H12F3N3OS3 and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one.

Molecular Properties

Compound Name4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
PubChem CID4502322
Molecular FormulaC19H12F3N3OS3
Molecular Weight451.52 g/mol
Exact Mass451.01
IUPAC Name4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
SMILESCc1ccc(C2NC(=O)c3sc4nc(C(F)(F)F)cc(-c5cccs5)c4c3N2)s1
InChIInChI=1S/C19H12F3N3OS3/c1-8-4-5-11(28-8)16-24-14-13-9(10-3-2-6-27-10)7-12(19(20,21)22)23-18(13)29-15(14)17(26)25-16/h2-7,16,24H,1H3,(H,25,26)
InChIKeyFZMPAMLBWRMYRI-UHFFFAOYSA-N
XLogP6.27
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The IUPAC name of 4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one (CID 4502322) is 4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one.
What is the SMILES notation for 4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The canonical SMILES for 4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one is Cc1ccc(C2NC(=O)c3sc4nc(C(F)(F)F)cc(-c5cccs5)c4c3N2)s1.
What is the InChIKey of 4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The InChIKey is FZMPAMLBWRMYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3OS3/c1-8-4-5-11(28-8)16-24-14-13-9(10-3-2-6-27-10)7-12(19(20,21)22)23-18(13)29-15(14)17(26)25-16/h2-7,16,24H,1H3,(H,25,26).
What are the key properties of 4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one has a molecular weight of 451.52 g/mol, XLogP of 6.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one is sourced from PubChem (CID 4502322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).