ethyl 13-methyl-3-oxo-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate

C16H18F3NO3S — CID 91129902

IUPACethyl 13-methyl-3-oxo-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
SMILESCCOC(=O)N1CC(C)c2c(sc3c2C(=O)CC3)C(C(F)(F)F)C1
InChIInChI=1S/C16H18F3NO3S/c1-3-23-15(22)20-6-8(2)12-13-10(21)4-5-11(13)24-14(12)9(7-20)16(17,18)19/h8-9H,3-7H2,1-2H3
InChIKeyVPXGJAWTZJBWAF-UHFFFAOYSA-N
MW361.39 g/mol
LogP4.10
Rot. Bonds1

About ethyl 13-methyl-3-oxo-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate

ethyl 13-methyl-3-oxo-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate (PubChem CID 91129902) has the molecular formula C16H18F3NO3S and a molecular weight of 361.39 g/mol. Its IUPAC name is ethyl 13-methyl-3-oxo-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl 13-methyl-3-oxo-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
PubChem CID91129902
Molecular FormulaC16H18F3NO3S
Molecular Weight361.39 g/mol
Exact Mass361.10
IUPAC Nameethyl 13-methyl-3-oxo-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
SMILESCCOC(=O)N1CC(C)c2c(sc3c2C(=O)CC3)C(C(F)(F)F)C1
InChIInChI=1S/C16H18F3NO3S/c1-3-23-15(22)20-6-8(2)12-13-10(21)4-5-11(13)24-14(12)9(7-20)16(17,18)19/h8-9H,3-7H2,1-2H3
InChIKeyVPXGJAWTZJBWAF-UHFFFAOYSA-N
XLogP4.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 13-methyl-3-oxo-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
The IUPAC name of ethyl 13-methyl-3-oxo-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate (CID 91129902) is ethyl 13-methyl-3-oxo-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate.
What is the SMILES notation for ethyl 13-methyl-3-oxo-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
The canonical SMILES for ethyl 13-methyl-3-oxo-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate is CCOC(=O)N1CC(C)c2c(sc3c2C(=O)CC3)C(C(F)(F)F)C1.
What is the InChIKey of ethyl 13-methyl-3-oxo-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
The InChIKey is VPXGJAWTZJBWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3S/c1-3-23-15(22)20-6-8(2)12-13-10(21)4-5-11(13)24-14(12)9(7-20)16(17,18)19/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 13-methyl-3-oxo-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
ethyl 13-methyl-3-oxo-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-methyl-3-oxo-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate is sourced from PubChem (CID 91129902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).