ethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate

C13H14N2O3S — CID 5182354

IUPACethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate
SMILESCCOC(=O)C(C#N)=C(S)Nc1ccccc1OC
InChIInChI=1S/C13H14N2O3S/c1-3-18-13(16)9(8-14)12(19)15-10-6-4-5-7-11(10)17-2/h4-7,15,19H,3H2,1-2H3
InChIKeyRECOCHLLJXMGEQ-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.34
Rot. Bonds5

About ethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate

ethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate (PubChem CID 5182354) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is ethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate
PubChem CID5182354
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Nameethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate
SMILESCCOC(=O)C(C#N)=C(S)Nc1ccccc1OC
InChIInChI=1S/C13H14N2O3S/c1-3-18-13(16)9(8-14)12(19)15-10-6-4-5-7-11(10)17-2/h4-7,15,19H,3H2,1-2H3
InChIKeyRECOCHLLJXMGEQ-UHFFFAOYSA-N
XLogP2.34
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate
CID 4078500
2-cyano-3-(2-methoxyanilino)but-2-enamide
CID 4119494
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
ethyl (2E)-2-hydroxyimino-3-(2-methoxyanilino)-3-oxopropanoate
CID 6416707
sodium (Z)-2-cyano-3-methoxy-1-(2-methoxyanilino)-3-oxoprop-1-en-1-olate
CID 6211848
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54704706
2-cyano-N-(2-methoxyphenyl)-2-methylpropanamide
CID 60778681
ethyl 2-[(2-methoxyphenyl)hydrazinylidene]propanoate
CID 85436397
ethane;(2-methoxyphenyl)urea
CID 143063924
CID 159853173
CID 159853173
3-cyano-N-(2-methoxyphenyl)-2-methylpropanamide
CID 82114035

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate (CID 5182354) is ethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate is CCOC(=O)C(C#N)=C(S)Nc1ccccc1OC.
What is the InChIKey of ethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate?
The InChIKey is RECOCHLLJXMGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-3-18-13(16)9(8-14)12(19)15-10-6-4-5-7-11(10)17-2/h4-7,15,19H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate?
ethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate has a molecular weight of 278.33 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate is sourced from PubChem (CID 5182354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).