2-(3-methylphenoxy)ethyl (E)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylamino)prop-2-enoate

C20H21N3O3S — CID 11660956

IUPAC2-(3-methylphenoxy)ethyl (E)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylamino)prop-2-enoate
SMILESCS/C(NCc1cccnc1)=C(\C#N)C(=O)OCCOc1cccc(C)c1
InChIInChI=1S/C20H21N3O3S/c1-15-5-3-7-17(11-15)25-9-10-26-20(24)18(12-21)19(27-2)23-14-16-6-4-8-22-13-16/h3-8,11,13,23H,9-10,14H2,1-2H3/b19-18+
InChIKeyOCJKRYANKURQKY-VHEBQXMUSA-N
MW383.47 g/mol
LogP3.20
Rot. Bonds9

About 2-(3-methylphenoxy)ethyl (E)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylamino)prop-2-enoate

2-(3-methylphenoxy)ethyl (E)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylamino)prop-2-enoate (PubChem CID 11660956) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl (E)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylamino)prop-2-enoate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl (E)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylamino)prop-2-enoate
PubChem CID11660956
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-(3-methylphenoxy)ethyl (E)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylamino)prop-2-enoate
SMILESCS/C(NCc1cccnc1)=C(\C#N)C(=O)OCCOc1cccc(C)c1
InChIInChI=1S/C20H21N3O3S/c1-15-5-3-7-17(11-15)25-9-10-26-20(24)18(12-21)19(27-2)23-14-16-6-4-8-22-13-16/h3-8,11,13,23H,9-10,14H2,1-2H3/b19-18+
InChIKeyOCJKRYANKURQKY-VHEBQXMUSA-N
XLogP3.20
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfanyl-3-(pyridin-3-ylmethylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 3562008
2-(3-methylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 21366996
3-(2-phenoxyethoxy)-N-(pyridin-3-ylmethyl)benzamide
CID 17199628
N'-[(3-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 108984681
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 60573209
methyl (Z)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylsulfanyl)prop-2-enoate
CID 88706540
3-(3-bromophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 51155626
N-methyl-5-(3-methylphenoxy)-N-(pyridin-3-ylmethyl)pentanamide
CID 47488024
2-[(3-cyano-4-pyridinyl)oxy]-N-[[3-(2-methoxyethoxy)phenyl]methyl]acetamide
CID 166315319
N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-pyridin-3-ylpropanamide
CID 110904510
(E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide
CID 919634
N-[1-(3-methylphenoxy)propan-2-yl]-3-pyridin-3-ylpropanamide
CID 86828425

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl (E)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylamino)prop-2-enoate?
The IUPAC name of 2-(3-methylphenoxy)ethyl (E)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylamino)prop-2-enoate (CID 11660956) is 2-(3-methylphenoxy)ethyl (E)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylamino)prop-2-enoate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl (E)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylamino)prop-2-enoate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl (E)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylamino)prop-2-enoate is CS/C(NCc1cccnc1)=C(\C#N)C(=O)OCCOc1cccc(C)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl (E)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylamino)prop-2-enoate?
The InChIKey is OCJKRYANKURQKY-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-15-5-3-7-17(11-15)25-9-10-26-20(24)18(12-21)19(27-2)23-14-16-6-4-8-22-13-16/h3-8,11,13,23H,9-10,14H2,1-2H3/b19-18+.
What are the key properties of 2-(3-methylphenoxy)ethyl (E)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylamino)prop-2-enoate?
2-(3-methylphenoxy)ethyl (E)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylamino)prop-2-enoate has a molecular weight of 383.47 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl (E)-2-cyano-3-methylsulfanyl-3-(pyridin-3-ylmethylamino)prop-2-enoate is sourced from PubChem (CID 11660956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).