3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoic acid

C17H21F3N2O4S — CID 57296735

IUPAC3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoic acid
SMILESCN(C)C=C(Sc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H21F3N2O4S/c1-16(2,3)26-15(25)21-11-7-6-10(17(18,19)20)8-12(11)27-13(14(23)24)9-22(4)5/h6-9H,1-5H3,(H,21,25)(H,23,24)
InChIKeyOGJDGCCRQGMEFW-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.63
Rot. Bonds5

About 3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoic acid

3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoic acid (PubChem CID 57296735) has the molecular formula C17H21F3N2O4S and a molecular weight of 406.43 g/mol. Its IUPAC name is 3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoic acid
PubChem CID57296735
Molecular FormulaC17H21F3N2O4S
Molecular Weight406.43 g/mol
Exact Mass406.12
IUPAC Name3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoic acid
SMILESCN(C)C=C(Sc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H21F3N2O4S/c1-16(2,3)26-15(25)21-11-7-6-10(17(18,19)20)8-12(11)27-13(14(23)24)9-22(4)5/h6-9H,1-5H3,(H,21,25)(H,23,24)
InChIKeyOGJDGCCRQGMEFW-UHFFFAOYSA-N
XLogP4.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoic acid?
The IUPAC name of 3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoic acid (CID 57296735) is 3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoic acid.
What is the SMILES notation for 3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoic acid?
The canonical SMILES for 3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoic acid is CN(C)C=C(Sc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoic acid?
The InChIKey is OGJDGCCRQGMEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O4S/c1-16(2,3)26-15(25)21-11-7-6-10(17(18,19)20)8-12(11)27-13(14(23)24)9-22(4)5/h6-9H,1-5H3,(H,21,25)(H,23,24).
What are the key properties of 3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoic acid?
3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoic acid has a molecular weight of 406.43 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoic acid is sourced from PubChem (CID 57296735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).