methyl (E)-3-amino-2-hydrazinyl-3-[4-(4-methoxyphenyl)phenyl]sulfanylprop-2-enoate

C17H19N3O3S — CID 142618006

IUPACmethyl (E)-3-amino-2-hydrazinyl-3-[4-(4-methoxyphenyl)phenyl]sulfanylprop-2-enoate
SMILESCOC(=O)/C(NN)=C(/N)Sc1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H19N3O3S/c1-22-13-7-3-11(4-8-13)12-5-9-14(10-6-12)24-16(18)15(20-19)17(21)23-2/h3-10,20H,18-19H2,1-2H3/b16-15+
InChIKeyWPYBYKHNMNAXCH-FOCLMDBBSA-N
MW345.42 g/mol
LogP2.22
Rot. Bonds6

About methyl (E)-3-amino-2-hydrazinyl-3-[4-(4-methoxyphenyl)phenyl]sulfanylprop-2-enoate

methyl (E)-3-amino-2-hydrazinyl-3-[4-(4-methoxyphenyl)phenyl]sulfanylprop-2-enoate (PubChem CID 142618006) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl (E)-3-amino-2-hydrazinyl-3-[4-(4-methoxyphenyl)phenyl]sulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-amino-2-hydrazinyl-3-[4-(4-methoxyphenyl)phenyl]sulfanylprop-2-enoate
PubChem CID142618006
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Namemethyl (E)-3-amino-2-hydrazinyl-3-[4-(4-methoxyphenyl)phenyl]sulfanylprop-2-enoate
SMILESCOC(=O)/C(NN)=C(/N)Sc1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H19N3O3S/c1-22-13-7-3-11(4-8-13)12-5-9-14(10-6-12)24-16(18)15(20-19)17(21)23-2/h3-10,20H,18-19H2,1-2H3/b16-15+
InChIKeyWPYBYKHNMNAXCH-FOCLMDBBSA-N
XLogP2.22
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

ethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate
CID 142618529
methyl 2-[4-(4-methoxyphenyl)phenyl]-2-oxoacetate
CID 125477773
1-amino-3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]urea
CID 71521325
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384
S-(4-methylphenyl) N-(4-methoxyphenyl)carbamothioate
CID 56840073
(E)-3-amino-3-[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid
CID 142617914
(E)-2-amino-3-hydrazinyl-3-[[4-(4-methoxyphenyl)phenyl]methoxy]prop-2-enoic acid
CID 153336984
methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride
CID 67578447
4-(4-methoxyphenyl)sulfanylpentanehydrazide
CID 63580974
methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123663829
methyl (E,2Z)-2-benzylidene-4-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylbut-3-enoate
CID 102390391
S-(4-methoxyphenyl) 2-aminobenzenecarbothioate
CID 102448989

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-amino-2-hydrazinyl-3-[4-(4-methoxyphenyl)phenyl]sulfanylprop-2-enoate?
The IUPAC name of methyl (E)-3-amino-2-hydrazinyl-3-[4-(4-methoxyphenyl)phenyl]sulfanylprop-2-enoate (CID 142618006) is methyl (E)-3-amino-2-hydrazinyl-3-[4-(4-methoxyphenyl)phenyl]sulfanylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-amino-2-hydrazinyl-3-[4-(4-methoxyphenyl)phenyl]sulfanylprop-2-enoate?
The canonical SMILES for methyl (E)-3-amino-2-hydrazinyl-3-[4-(4-methoxyphenyl)phenyl]sulfanylprop-2-enoate is COC(=O)/C(NN)=C(/N)Sc1ccc(-c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl (E)-3-amino-2-hydrazinyl-3-[4-(4-methoxyphenyl)phenyl]sulfanylprop-2-enoate?
The InChIKey is WPYBYKHNMNAXCH-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-22-13-7-3-11(4-8-13)12-5-9-14(10-6-12)24-16(18)15(20-19)17(21)23-2/h3-10,20H,18-19H2,1-2H3/b16-15+.
What are the key properties of methyl (E)-3-amino-2-hydrazinyl-3-[4-(4-methoxyphenyl)phenyl]sulfanylprop-2-enoate?
methyl (E)-3-amino-2-hydrazinyl-3-[4-(4-methoxyphenyl)phenyl]sulfanylprop-2-enoate has a molecular weight of 345.42 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-amino-2-hydrazinyl-3-[4-(4-methoxyphenyl)phenyl]sulfanylprop-2-enoate is sourced from PubChem (CID 142618006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).