ethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate

C17H17F3N4O3S — CID 142618529

IUPACethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate
SMILESCCOC(=O)/C(NN)=C(/N)Sc1ccc(-c2ccc(OC(F)(F)F)cn2)cc1
InChIInChI=1S/C17H17F3N4O3S/c1-2-26-16(25)14(24-22)15(21)28-12-6-3-10(4-7-12)13-8-5-11(9-23-13)27-17(18,19)20/h3-9,24H,2,21-22H2,1H3/b15-14+
InChIKeyKPJUZHKNZGBCBK-CCEZHUSRSA-N
MW414.41 g/mol
LogP2.89
Rot. Bonds7

About ethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate

ethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate (PubChem CID 142618529) has the molecular formula C17H17F3N4O3S and a molecular weight of 414.41 g/mol. Its IUPAC name is ethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate
PubChem CID142618529
Molecular FormulaC17H17F3N4O3S
Molecular Weight414.41 g/mol
Exact Mass414.10
IUPAC Nameethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate
SMILESCCOC(=O)/C(NN)=C(/N)Sc1ccc(-c2ccc(OC(F)(F)F)cn2)cc1
InChIInChI=1S/C17H17F3N4O3S/c1-2-26-16(25)14(24-22)15(21)28-12-6-3-10(4-7-12)13-8-5-11(9-23-13)27-17(18,19)20/h3-9,24H,2,21-22H2,1H3/b15-14+
InChIKeyKPJUZHKNZGBCBK-CCEZHUSRSA-N
XLogP2.89
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid
CID 142618533
ethyl (E)-3-amino-2-hydrazinyl-3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]prop-2-enoate
CID 155746338
methyl (E)-3-amino-2-hydrazinyl-3-[4-(4-methoxyphenyl)phenyl]sulfanylprop-2-enoate
CID 142618006
1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one
CID 67889873
(Z)-3-amino-2-hydrazinyl-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enoic acid
CID 142618437
2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid
CID 155250214
ethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate
CID 67889905
(E)-3-amino-3-[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid
CID 142617914
ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate
CID 138972233
ethyl 2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]acetate
CID 134544072
3-(methylamino)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one
CID 72557491
4-(5-ethoxy-2-pyridinyl)benzoic acid
CID 110282358

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate?
The IUPAC name of ethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate (CID 142618529) is ethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate is CCOC(=O)/C(NN)=C(/N)Sc1ccc(-c2ccc(OC(F)(F)F)cn2)cc1.
What is the InChIKey of ethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate?
The InChIKey is KPJUZHKNZGBCBK-CCEZHUSRSA-N. The full InChI is InChI=1S/C17H17F3N4O3S/c1-2-26-16(25)14(24-22)15(21)28-12-6-3-10(4-7-12)13-8-5-11(9-23-13)27-17(18,19)20/h3-9,24H,2,21-22H2,1H3/b15-14+.
What are the key properties of ethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate?
ethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate has a molecular weight of 414.41 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate is sourced from PubChem (CID 142618529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).