2,2,2-trifluoro-1-(10-methyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl)ethanone

C19H14F3NOS — CID 11559567

IUPAC2,2,2-trifluoro-1-(10-methyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl)ethanone
SMILESCc1nc2sc3c(c2c(-c2ccccc2)c1C(=O)C(F)(F)F)CCC3
InChIInChI=1S/C19H14F3NOS/c1-10-14(17(24)19(20,21)22)15(11-6-3-2-4-7-11)16-12-8-5-9-13(12)25-18(16)23-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyAJADIVZCNCJCQI-UHFFFAOYSA-N
MW361.39 g/mol
LogP5.51
Rot. Bonds2

About 2,2,2-trifluoro-1-(10-methyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl)ethanone

2,2,2-trifluoro-1-(10-methyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl)ethanone (PubChem CID 11559567) has the molecular formula C19H14F3NOS and a molecular weight of 361.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(10-methyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(10-methyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl)ethanone
PubChem CID11559567
Molecular FormulaC19H14F3NOS
Molecular Weight361.39 g/mol
Exact Mass361.07
IUPAC Name2,2,2-trifluoro-1-(10-methyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl)ethanone
SMILESCc1nc2sc3c(c2c(-c2ccccc2)c1C(=O)C(F)(F)F)CCC3
InChIInChI=1S/C19H14F3NOS/c1-10-14(17(24)19(20,21)22)15(11-6-3-2-4-7-11)16-12-8-5-9-13(12)25-18(16)23-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyAJADIVZCNCJCQI-UHFFFAOYSA-N
XLogP5.51
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.39
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoro-1-(10-methyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(10-methyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(10-methyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl)ethanone (CID 11559567) is 2,2,2-trifluoro-1-(10-methyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(10-methyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(10-methyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl)ethanone is Cc1nc2sc3c(c2c(-c2ccccc2)c1C(=O)C(F)(F)F)CCC3.
What is the InChIKey of 2,2,2-trifluoro-1-(10-methyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl)ethanone?
The InChIKey is AJADIVZCNCJCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NOS/c1-10-14(17(24)19(20,21)22)15(11-6-3-2-4-7-11)16-12-8-5-9-13(12)25-18(16)23-10/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(10-methyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl)ethanone?
2,2,2-trifluoro-1-(10-methyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl)ethanone has a molecular weight of 361.39 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(10-methyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl)ethanone is sourced from PubChem (CID 11559567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).