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

C18H23F3N2O4S — CID 22735352

IUPACmethyl (E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoate
SMILESCOC(=O)/C(=C\N(C)C)Sc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23F3N2O4S/c1-17(2,3)27-16(25)22-12-8-7-11(18(19,20)21)9-13(12)28-14(10-23(4)5)15(24)26-6/h7-10H,1-6H3,(H,22,25)/b14-10+
InChIKeyGKQGPSYMFUHNLJ-GXDHUFHOSA-N
MW420.45 g/mol
LogP4.72
Rot. Bonds5

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

methyl (E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoate (PubChem CID 22735352) has the molecular formula C18H23F3N2O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is methyl (E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoate
PubChem CID22735352
Molecular FormulaC18H23F3N2O4S
Molecular Weight420.45 g/mol
Exact Mass420.13
IUPAC Namemethyl (E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoate
SMILESCOC(=O)/C(=C\N(C)C)Sc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23F3N2O4S/c1-17(2,3)27-16(25)22-12-8-7-11(18(19,20)21)9-13(12)28-14(10-23(4)5)15(24)26-6/h7-10H,1-6H3,(H,22,25)/b14-10+
InChIKeyGKQGPSYMFUHNLJ-GXDHUFHOSA-N
XLogP4.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.72
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 (E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoate?
The IUPAC name of methyl (E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoate (CID 22735352) is methyl (E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoate is COC(=O)/C(=C\N(C)C)Sc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoate?
The InChIKey is GKQGPSYMFUHNLJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H23F3N2O4S/c1-17(2,3)27-16(25)22-12-8-7-11(18(19,20)21)9-13(12)28-14(10-23(4)5)15(24)26-6/h7-10H,1-6H3,(H,22,25)/b14-10+.
What are the key properties of methyl (E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoate?
methyl (E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoate has a molecular weight of 420.45 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoate is sourced from PubChem (CID 22735352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).