11-methyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C21H18F3N3O2S — CID 3352257

IUPAC11-methyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)NC(c2ccc(-c4cccc(C(F)(F)F)c4)o2)N3)C1
InChIInChI=1S/C21H18F3N3O2S/c1-27-8-7-13-16(10-27)30-20-17(13)19(28)25-18(26-20)15-6-5-14(29-15)11-3-2-4-12(9-11)21(22,23)24/h2-6,9,18,26H,7-8,10H2,1H3,(H,25,28)
InChIKeyJQXITLAJDKAKPG-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.87
Rot. Bonds2

About 11-methyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

11-methyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3352257) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is 11-methyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name11-methyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3352257
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name11-methyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)NC(c2ccc(-c4cccc(C(F)(F)F)c4)o2)N3)C1
InChIInChI=1S/C21H18F3N3O2S/c1-27-8-7-13-16(10-27)30-20-17(13)19(28)25-18(26-20)15-6-5-14(29-15)11-3-2-4-12(9-11)21(22,23)24/h2-6,9,18,26H,7-8,10H2,1H3,(H,25,28)
InChIKeyJQXITLAJDKAKPG-UHFFFAOYSA-N
XLogP4.87
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-methyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 11-methyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3352257) is 11-methyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 11-methyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 11-methyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CN1CCc2c(sc3c2C(=O)NC(c2ccc(-c4cccc(C(F)(F)F)c4)o2)N3)C1.
What is the InChIKey of 11-methyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is JQXITLAJDKAKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c1-27-8-7-13-16(10-27)30-20-17(13)19(28)25-18(26-20)15-6-5-14(29-15)11-3-2-4-12(9-11)21(22,23)24/h2-6,9,18,26H,7-8,10H2,1H3,(H,25,28).
What are the key properties of 11-methyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
11-methyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 433.46 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 3352257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).