ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate

C19H18N2O5S — CID 7861253

IUPACethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C19H18N2O5S/c1-3-25-19(23)17-15(14(10-20)18(21)27-17)11-26-16(22)9-6-12-4-7-13(24-2)8-5-12/h4-9H,3,11,21H2,1-2H3/b9-6+
InChIKeyLRGFTIYWYPGYET-RMKNXTFCSA-N
MW386.43 g/mol
LogP3.14
Rot. Bonds7

About ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate (PubChem CID 7861253) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
PubChem CID7861253
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Nameethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C19H18N2O5S/c1-3-25-19(23)17-15(14(10-20)18(21)27-17)11-26-16(22)9-6-12-4-7-13(24-2)8-5-12/h4-9H,3,11,21H2,1-2H3/b9-6+
InChIKeyLRGFTIYWYPGYET-RMKNXTFCSA-N
XLogP3.14
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7853030
ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7953208
ethyl 5-amino-4-cyano-3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 16604542
ethyl 5-amino-4-cyano-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]thiophene-2-carboxylate
CID 7779122
ethyl 5-amino-4-cyano-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7794690
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
CID 8770528
ethyl 5-amino-3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-cyanothiophene-2-carboxylate
CID 8579465
ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
CID 7783507
ethyl 5-amino-4-cyano-3-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyloxymethyl]thiophene-2-carboxylate
CID 4832323
ethyl 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate
CID 7777915
ethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate
CID 7229364

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate (CID 7861253) is ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate?
The InChIKey is LRGFTIYWYPGYET-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-3-25-19(23)17-15(14(10-20)18(21)27-17)11-26-16(22)9-6-12-4-7-13(24-2)8-5-12/h4-9H,3,11,21H2,1-2H3/b9-6+.
What are the key properties of ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 7861253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).