5-phenyl-12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C21H15F3N4O2S — CID 53183875

IUPAC5-phenyl-12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1ccc(C(F)(F)F)s1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C21H15F3N4O2S/c22-21(23,24)17-7-6-16(31-17)20(30)27-9-8-13-15(11-27)25-18-10-14(26-28(18)19(13)29)12-4-2-1-3-5-12/h1-7,10,26H,8-9,11H2
InChIKeyJFRQVCOYJDZCJR-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.97
Rot. Bonds2

About 5-phenyl-12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-phenyl-12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183875) has the molecular formula C21H15F3N4O2S and a molecular weight of 444.44 g/mol. Its IUPAC name is 5-phenyl-12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-phenyl-12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183875
Molecular FormulaC21H15F3N4O2S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC Name5-phenyl-12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1ccc(C(F)(F)F)s1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1
InChIInChI=1S/C21H15F3N4O2S/c22-21(23,24)17-7-6-16(31-17)20(30)27-9-8-13-15(11-27)25-18-10-14(26-28(18)19(13)29)12-4-2-1-3-5-12/h1-7,10,26H,8-9,11H2
InChIKeyJFRQVCOYJDZCJR-UHFFFAOYSA-N
XLogP3.97
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-phenyl-12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-phenyl-12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183875) is 5-phenyl-12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-phenyl-12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-phenyl-12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(c1ccc(C(F)(F)F)s1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1.
What is the InChIKey of 5-phenyl-12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is JFRQVCOYJDZCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S/c22-21(23,24)17-7-6-16(31-17)20(30)27-9-8-13-15(11-27)25-18-10-14(26-28(18)19(13)29)12-4-2-1-3-5-12/h1-7,10,26H,8-9,11H2.
What are the key properties of 5-phenyl-12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-phenyl-12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 444.44 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-12-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).