methyl (E)-2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate

C19H18F3NO3S — CID 70290866

IUPACmethyl (E)-2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C19H18F3NO3S/c1-25-10-15(18(24)26-2)14-6-4-3-5-12(14)11-27-17-8-7-13(9-16(17)23)19(20,21)22/h3-10H,11,23H2,1-2H3/b15-10+
InChIKeyRFRZCNIEDLKUQX-XNTDXEJSSA-N
MW397.42 g/mol
LogP4.74
Rot. Bonds6

About methyl (E)-2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 70290866) has the molecular formula C19H18F3NO3S and a molecular weight of 397.42 g/mol. Its IUPAC name is methyl (E)-2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID70290866
Molecular FormulaC19H18F3NO3S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC Namemethyl (E)-2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C19H18F3NO3S/c1-25-10-15(18(24)26-2)14-6-4-3-5-12(14)11-27-17-8-7-13(9-16(17)23)19(20,21)22/h3-10H,11,23H2,1-2H3/b15-10+
InChIKeyRFRZCNIEDLKUQX-XNTDXEJSSA-N
XLogP4.74
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate (CID 70290866) is methyl (E)-2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1CSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of methyl (E)-2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is RFRZCNIEDLKUQX-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H18F3NO3S/c1-25-10-15(18(24)26-2)14-6-4-3-5-12(14)11-27-17-8-7-13(9-16(17)23)19(20,21)22/h3-10H,11,23H2,1-2H3/b15-10+.
What are the key properties of methyl (E)-2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 397.42 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 70290866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).