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

C25H13F3N4O2S — CID 3335105

IUPAC13-(furan-2-yl)-11-phenyl-5-[2-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1c2sc3nc(-c4ccccc4)cc(-c4ccco4)c3c2nnn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C25H13F3N4O2S/c26-25(27,28)16-9-4-5-10-18(16)32-24(33)22-21(30-31-32)20-15(19-11-6-12-34-19)13-17(29-23(20)35-22)14-7-2-1-3-8-14/h1-13H
InChIKeyFPJBTFNRWPMMCB-UHFFFAOYSA-N
MW490.47 g/mol
LogP6.34
Rot. Bonds3

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

13-(furan-2-yl)-11-phenyl-5-[2-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 3335105) has the molecular formula C25H13F3N4O2S and a molecular weight of 490.47 g/mol. Its IUPAC name is 13-(furan-2-yl)-11-phenyl-5-[2-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name13-(furan-2-yl)-11-phenyl-5-[2-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID3335105
Molecular FormulaC25H13F3N4O2S
Molecular Weight490.47 g/mol
Exact Mass490.07
IUPAC Name13-(furan-2-yl)-11-phenyl-5-[2-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1c2sc3nc(-c4ccccc4)cc(-c4ccco4)c3c2nnn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C25H13F3N4O2S/c26-25(27,28)16-9-4-5-10-18(16)32-24(33)22-21(30-31-32)20-15(19-11-6-12-34-19)13-17(29-23(20)35-22)14-7-2-1-3-8-14/h1-13H
InChIKeyFPJBTFNRWPMMCB-UHFFFAOYSA-N
XLogP6.34
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.47
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 13-(furan-2-yl)-11-phenyl-5-[2-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 13-(furan-2-yl)-11-phenyl-5-[2-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 3335105) is 13-(furan-2-yl)-11-phenyl-5-[2-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 13-(furan-2-yl)-11-phenyl-5-[2-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 13-(furan-2-yl)-11-phenyl-5-[2-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is O=c1c2sc3nc(-c4ccccc4)cc(-c4ccco4)c3c2nnn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 13-(furan-2-yl)-11-phenyl-5-[2-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is FPJBTFNRWPMMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F3N4O2S/c26-25(27,28)16-9-4-5-10-18(16)32-24(33)22-21(30-31-32)20-15(19-11-6-12-34-19)13-17(29-23(20)35-22)14-7-2-1-3-8-14/h1-13H.
What are the key properties of 13-(furan-2-yl)-11-phenyl-5-[2-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
13-(furan-2-yl)-11-phenyl-5-[2-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 490.47 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(furan-2-yl)-11-phenyl-5-[2-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 3335105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).