ethyl 2-[[4-[[[(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enoyl]amino]methyl]-2-pyridinyl]sulfanyl]acetate

C29H34N4O3S — CID 143965137

IUPACethyl 2-[[4-[[[(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enoyl]amino]methyl]-2-pyridinyl]sulfanyl]acetate
SMILESC/C=C(/C(=O)NCc1ccnc(SCC(=O)OCC)c1)c1cnn(-c2ccc(C)cc2)c1/C=C(\C)CC
InChIInChI=1S/C29H34N4O3S/c1-6-20(4)15-26-25(18-32-33(26)23-11-9-21(5)10-12-23)24(7-2)29(35)31-17-22-13-14-30-27(16-22)37-19-28(34)36-8-3/h7,9-16,18H,6,8,17,19H2,1-5H3,(H,31,35)/b20-15+,24-7+
InChIKeyNKCBYDXMZOQVNN-YVCAIAKKSA-N
MW518.68 g/mol
LogP5.76
Rot. Bonds11

About ethyl 2-[[4-[[[(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enoyl]amino]methyl]-2-pyridinyl]sulfanyl]acetate

ethyl 2-[[4-[[[(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enoyl]amino]methyl]-2-pyridinyl]sulfanyl]acetate (PubChem CID 143965137) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is ethyl 2-[[4-[[[(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enoyl]amino]methyl]-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[[[(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enoyl]amino]methyl]-2-pyridinyl]sulfanyl]acetate
PubChem CID143965137
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC Nameethyl 2-[[4-[[[(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enoyl]amino]methyl]-2-pyridinyl]sulfanyl]acetate
SMILESC/C=C(/C(=O)NCc1ccnc(SCC(=O)OCC)c1)c1cnn(-c2ccc(C)cc2)c1/C=C(\C)CC
InChIInChI=1S/C29H34N4O3S/c1-6-20(4)15-26-25(18-32-33(26)23-11-9-21(5)10-12-23)24(7-2)29(35)31-17-22-13-14-30-27(16-22)37-19-28(34)36-8-3/h7,9-16,18H,6,8,17,19H2,1-5H3,(H,31,35)/b20-15+,24-7+
InChIKeyNKCBYDXMZOQVNN-YVCAIAKKSA-N
XLogP5.76
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[4-[[[(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enoyl]amino]methyl]-2-pyridinyl]sulfanyl]acetate with MolForge

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Related Compounds

(E)-N-[[4-(methanesulfinamido)phenyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide
CID 143965234
(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(6-methylsulfanyl-2-pyridinyl)methyl]but-2-enamide
CID 143965264
(E)-N-[[6-[2-methoxyethyl(methylsulfanyl)amino]-3-pyridinyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide
CID 143965252
(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(4-methylphenyl)methyl]but-2-enethioamide
CID 143965162
N-dimethylsulfinamoyl-N-methyl-5-[[[(2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]hepta-2,4-dien-4-yl]amino]methyl]pyridin-2-amine
CID 143965327
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane
CID 143965496
ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 655144
methyl 5-amino-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-4-carboxylate
CID 114090864
ethyl 2-(2-hydrazinylpyrimidin-4-yl)sulfanylacetate
CID 80922675
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
N-[(6-methoxynaphthalen-2-yl)methyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46552744
6-ethoxy-1-(4-methylphenyl)-4-oxo-N-(pyridin-4-ylmethyl)pyridazine-3-carboxamide
CID 53157517

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[[(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enoyl]amino]methyl]-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-[[[(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enoyl]amino]methyl]-2-pyridinyl]sulfanyl]acetate (CID 143965137) is ethyl 2-[[4-[[[(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enoyl]amino]methyl]-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-[[[(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enoyl]amino]methyl]-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-[[[(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enoyl]amino]methyl]-2-pyridinyl]sulfanyl]acetate is C/C=C(/C(=O)NCc1ccnc(SCC(=O)OCC)c1)c1cnn(-c2ccc(C)cc2)c1/C=C(\C)CC.
What is the InChIKey of ethyl 2-[[4-[[[(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enoyl]amino]methyl]-2-pyridinyl]sulfanyl]acetate?
The InChIKey is NKCBYDXMZOQVNN-YVCAIAKKSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-6-20(4)15-26-25(18-32-33(26)23-11-9-21(5)10-12-23)24(7-2)29(35)31-17-22-13-14-30-27(16-22)37-19-28(34)36-8-3/h7,9-16,18H,6,8,17,19H2,1-5H3,(H,31,35)/b20-15+,24-7+.
What are the key properties of ethyl 2-[[4-[[[(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enoyl]amino]methyl]-2-pyridinyl]sulfanyl]acetate?
ethyl 2-[[4-[[[(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enoyl]amino]methyl]-2-pyridinyl]sulfanyl]acetate has a molecular weight of 518.68 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[[(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enoyl]amino]methyl]-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 143965137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).