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

C19H9F3N4OS2 — CID 135455823

IUPAC4-pyridin-4-yl-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1[nH]c(-c2ccncc2)nc2c1sc1nc(C(F)(F)F)cc(-c3cccs3)c12
InChIInChI=1S/C19H9F3N4OS2/c20-19(21,22)12-8-10(11-2-1-7-28-11)13-14-15(29-18(13)24-12)17(27)26-16(25-14)9-3-5-23-6-4-9/h1-8H,(H,25,26,27)
InChIKeyIXOGVBLUFGJVGJ-UHFFFAOYSA-N
MW430.44 g/mol
LogP5.34
Rot. Bonds2

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

4-pyridin-4-yl-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 135455823) has the molecular formula C19H9F3N4OS2 and a molecular weight of 430.44 g/mol. Its IUPAC name is 4-pyridin-4-yl-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name4-pyridin-4-yl-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID135455823
Molecular FormulaC19H9F3N4OS2
Molecular Weight430.44 g/mol
Exact Mass430.02
IUPAC Name4-pyridin-4-yl-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1[nH]c(-c2ccncc2)nc2c1sc1nc(C(F)(F)F)cc(-c3cccs3)c12
InChIInChI=1S/C19H9F3N4OS2/c20-19(21,22)12-8-10(11-2-1-7-28-11)13-14-15(29-18(13)24-12)17(27)26-16(25-14)9-3-5-23-6-4-9/h1-8H,(H,25,26,27)
InChIKeyIXOGVBLUFGJVGJ-UHFFFAOYSA-N
XLogP5.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.44
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-pyridin-4-yl-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Related Compounds

(4S)-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 28922497
2-(4-chlorophenyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868588
4-[4-(difluoromethoxy)phenyl]-11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 135633251
2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 71068430
13-(furan-2-yl)-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 135646612
3-thiophen-2-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82274071
2-oxo-6-pyridin-4-yl-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
CID 13088650
6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 54682086
3-amino-N-(5-methyl-2-pyridinyl)-4-thiophen-2-yl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1247368
6-hydroxy-11-thiophen-2-yl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 54679258
2-[[methyl-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137266300
2-oxo-4-pyridin-4-yl-6-thiophen-2-yl-1H-pyridine-3-carbonitrile
CID 146048213

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-yl-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 4-pyridin-4-yl-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 135455823) is 4-pyridin-4-yl-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 4-pyridin-4-yl-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 4-pyridin-4-yl-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is O=c1[nH]c(-c2ccncc2)nc2c1sc1nc(C(F)(F)F)cc(-c3cccs3)c12.
What is the InChIKey of 4-pyridin-4-yl-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is IXOGVBLUFGJVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F3N4OS2/c20-19(21,22)12-8-10(11-2-1-7-28-11)13-14-15(29-18(13)24-12)17(27)26-16(25-14)9-3-5-23-6-4-9/h1-8H,(H,25,26,27).
What are the key properties of 4-pyridin-4-yl-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
4-pyridin-4-yl-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 430.44 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-yl-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 135455823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).