methyl 2-amino-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate;methyl 2-isocyanato-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate

C27H28F6N4O5S2 — CID 160781028

IUPACmethyl 2-amino-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate;methyl 2-isocyanato-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(N2CCSCC2)c(C(F)(F)F)cc1N.COC(=O)c1cc(N2CCSCC2)c(C(F)(F)F)cc1N=C=O
InChIInChI=1S/C14H13F3N2O3S.C13H15F3N2O2S/c1-22-13(21)9-6-12(19-2-4-23-5-3-19)10(14(15,16)17)7-11(9)18-8-20;1-20-12(19)8-6-11(18-2-4-21-5-3-18)9(7-10(8)17)13(14,15)16/h6-7H,2-5H2,1H3;6-7H,2-5,17H2,1H3
InChIKeySAOOZJABFFHVTR-UHFFFAOYSA-N
MW666.67 g/mol
LogP5.64
Rot. Bonds5

About methyl 2-amino-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate;methyl 2-isocyanato-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate

methyl 2-amino-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate;methyl 2-isocyanato-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate (PubChem CID 160781028) has the molecular formula C27H28F6N4O5S2 and a molecular weight of 666.67 g/mol. Its IUPAC name is methyl 2-amino-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate;methyl 2-isocyanato-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate;methyl 2-isocyanato-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate
PubChem CID160781028
Molecular FormulaC27H28F6N4O5S2
Molecular Weight666.67 g/mol
Exact Mass666.14
IUPAC Namemethyl 2-amino-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate;methyl 2-isocyanato-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(N2CCSCC2)c(C(F)(F)F)cc1N.COC(=O)c1cc(N2CCSCC2)c(C(F)(F)F)cc1N=C=O
InChIInChI=1S/C14H13F3N2O3S.C13H15F3N2O2S/c1-22-13(21)9-6-12(19-2-4-23-5-3-19)10(14(15,16)17)7-11(9)18-8-20;1-20-12(19)8-6-11(18-2-4-21-5-3-18)9(7-10(8)17)13(14,15)16/h6-7H,2-5H2,1H3;6-7H,2-5,17H2,1H3
InChIKeySAOOZJABFFHVTR-UHFFFAOYSA-N
XLogP5.64
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.67
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate;methyl 2-isocyanato-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-amino-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate;methyl 2-isocyanato-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate (CID 160781028) is methyl 2-amino-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate;methyl 2-isocyanato-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-amino-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate;methyl 2-isocyanato-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-amino-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate;methyl 2-isocyanato-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate is COC(=O)c1cc(N2CCSCC2)c(C(F)(F)F)cc1N.COC(=O)c1cc(N2CCSCC2)c(C(F)(F)F)cc1N=C=O.
What is the InChIKey of methyl 2-amino-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate;methyl 2-isocyanato-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate?
The InChIKey is SAOOZJABFFHVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3S.C13H15F3N2O2S/c1-22-13(21)9-6-12(19-2-4-23-5-3-19)10(14(15,16)17)7-11(9)18-8-20;1-20-12(19)8-6-11(18-2-4-21-5-3-18)9(7-10(8)17)13(14,15)16/h6-7H,2-5H2,1H3;6-7H,2-5,17H2,1H3.
What are the key properties of methyl 2-amino-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate;methyl 2-isocyanato-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate?
methyl 2-amino-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate;methyl 2-isocyanato-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate has a molecular weight of 666.67 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate;methyl 2-isocyanato-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 160781028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).