methyl 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoate

C19H25F3N2O4S — CID 70158316

IUPACmethyl 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoate
SMILESCOC(=O)C(=CN(C)C)SCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H25F3N2O4S/c1-18(2,3)28-17(26)23-14-8-7-13(19(20,21)22)9-12(14)11-29-15(10-24(4)5)16(25)27-6/h7-10H,11H2,1-6H3,(H,23,26)
InChIKeyKISSALAFWYXQBH-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.86
Rot. Bonds6

About methyl 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoate

methyl 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoate (PubChem CID 70158316) has the molecular formula C19H25F3N2O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is methyl 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoate
PubChem CID70158316
Molecular FormulaC19H25F3N2O4S
Molecular Weight434.48 g/mol
Exact Mass434.15
IUPAC Namemethyl 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoate
SMILESCOC(=O)C(=CN(C)C)SCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H25F3N2O4S/c1-18(2,3)28-17(26)23-14-8-7-13(19(20,21)22)9-12(14)11-29-15(10-24(4)5)16(25)27-6/h7-10H,11H2,1-6H3,(H,23,26)
InChIKeyKISSALAFWYXQBH-UHFFFAOYSA-N
XLogP4.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoate?
The IUPAC name of methyl 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoate (CID 70158316) is methyl 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoate.
What is the SMILES notation for methyl 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoate?
The canonical SMILES for methyl 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoate is COC(=O)C(=CN(C)C)SCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoate?
The InChIKey is KISSALAFWYXQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O4S/c1-18(2,3)28-17(26)23-14-8-7-13(19(20,21)22)9-12(14)11-29-15(10-24(4)5)16(25)27-6/h7-10H,11H2,1-6H3,(H,23,26).
What are the key properties of methyl 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoate?
methyl 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoate has a molecular weight of 434.48 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoate is sourced from PubChem (CID 70158316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).