[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C15H14F3N3O4S — CID 7583540

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCC(F)(F)F)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C15H14F3N3O4S/c1-7-10-12(20-8-3-2-4-21(8)13(10)23)26-11(7)14(24)25-5-9(22)19-6-15(16,17)18/h2-6H2,1H3,(H,19,22)
InChIKeyCPVWFROKEYNQSB-UHFFFAOYSA-N
MW389.36 g/mol
LogP1.55
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 7583540) has the molecular formula C15H14F3N3O4S and a molecular weight of 389.36 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
PubChem CID7583540
Molecular FormulaC15H14F3N3O4S
Molecular Weight389.36 g/mol
Exact Mass389.07
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCC(F)(F)F)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C15H14F3N3O4S/c1-7-10-12(20-8-3-2-4-21(8)13(10)23)26-11(7)14(24)25-5-9(22)19-6-15(16,17)18/h2-6H2,1H3,(H,19,22)
InChIKeyCPVWFROKEYNQSB-UHFFFAOYSA-N
XLogP1.55
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 7583540) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is Cc1c(C(=O)OCC(=O)NCC(F)(F)F)sc2nc3n(c(=O)c12)CCC3.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The InChIKey is CPVWFROKEYNQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4S/c1-7-10-12(20-8-3-2-4-21(8)13(10)23)26-11(7)14(24)25-5-9(22)19-6-15(16,17)18/h2-6H2,1H3,(H,19,22).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 389.36 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 7583540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).