1-[6-methyl-11-thiophen-2-yl-13-(trifluoromethyl)-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]ethanone

C16H10F3N5OS — CID 139220938

IUPAC1-[6-methyl-11-thiophen-2-yl-13-(trifluoromethyl)-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]ethanone
SMILESCC(=O)c1nnc2c3c(C(F)(F)F)cc(-c4cccs4)nc3nn2c1C
InChIInChI=1S/C16H10F3N5OS/c1-7-13(8(2)25)21-22-15-12-9(16(17,18)19)6-10(11-4-3-5-26-11)20-14(12)23-24(7)15/h3-6H,1-2H3
InChIKeyHIOHEZOIUKUSQY-UHFFFAOYSA-N
MW377.35 g/mol
LogP3.93
Rot. Bonds2

About 1-[6-methyl-11-thiophen-2-yl-13-(trifluoromethyl)-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]ethanone

1-[6-methyl-11-thiophen-2-yl-13-(trifluoromethyl)-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]ethanone (PubChem CID 139220938) has the molecular formula C16H10F3N5OS and a molecular weight of 377.35 g/mol. Its IUPAC name is 1-[6-methyl-11-thiophen-2-yl-13-(trifluoromethyl)-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-methyl-11-thiophen-2-yl-13-(trifluoromethyl)-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]ethanone
PubChem CID139220938
Molecular FormulaC16H10F3N5OS
Molecular Weight377.35 g/mol
Exact Mass377.06
IUPAC Name1-[6-methyl-11-thiophen-2-yl-13-(trifluoromethyl)-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]ethanone
SMILESCC(=O)c1nnc2c3c(C(F)(F)F)cc(-c4cccs4)nc3nn2c1C
InChIInChI=1S/C16H10F3N5OS/c1-7-13(8(2)25)21-22-15-12-9(16(17,18)19)6-10(11-4-3-5-26-11)20-14(12)23-24(7)15/h3-6H,1-2H3
InChIKeyHIOHEZOIUKUSQY-UHFFFAOYSA-N
XLogP3.93
TPSA73.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[6-methyl-11-thiophen-2-yl-13-(trifluoromethyl)-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-11-thiophen-2-yl-13-(trifluoromethyl)-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]ethanone?
The IUPAC name of 1-[6-methyl-11-thiophen-2-yl-13-(trifluoromethyl)-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]ethanone (CID 139220938) is 1-[6-methyl-11-thiophen-2-yl-13-(trifluoromethyl)-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]ethanone.
What is the SMILES notation for 1-[6-methyl-11-thiophen-2-yl-13-(trifluoromethyl)-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]ethanone?
The canonical SMILES for 1-[6-methyl-11-thiophen-2-yl-13-(trifluoromethyl)-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]ethanone is CC(=O)c1nnc2c3c(C(F)(F)F)cc(-c4cccs4)nc3nn2c1C.
What is the InChIKey of 1-[6-methyl-11-thiophen-2-yl-13-(trifluoromethyl)-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]ethanone?
The InChIKey is HIOHEZOIUKUSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5OS/c1-7-13(8(2)25)21-22-15-12-9(16(17,18)19)6-10(11-4-3-5-26-11)20-14(12)23-24(7)15/h3-6H,1-2H3.
What are the key properties of 1-[6-methyl-11-thiophen-2-yl-13-(trifluoromethyl)-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]ethanone?
1-[6-methyl-11-thiophen-2-yl-13-(trifluoromethyl)-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]ethanone has a molecular weight of 377.35 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-11-thiophen-2-yl-13-(trifluoromethyl)-3,4,7,8,10-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]ethanone is sourced from PubChem (CID 139220938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).