ethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate

C20H19N3O5S — CID 7229364

IUPACethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)/C(=C/c1ccccc1)NC(C)=O
InChIInChI=1S/C20H19N3O5S/c1-3-27-20(26)17-15(14(10-21)18(22)29-17)11-28-19(25)16(23-12(2)24)9-13-7-5-4-6-8-13/h4-9H,3,11,22H2,1-2H3,(H,23,24)/b16-9-
InChIKeyRLSZMMIHGUNLGY-SXGWCWSVSA-N
MW413.46 g/mol
LogP2.60
Rot. Bonds7

About ethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate

ethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate (PubChem CID 7229364) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is ethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate
PubChem CID7229364
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Nameethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)/C(=C/c1ccccc1)NC(C)=O
InChIInChI=1S/C20H19N3O5S/c1-3-27-20(26)17-15(14(10-21)18(22)29-17)11-28-19(25)16(23-12(2)24)9-13-7-5-4-6-8-13/h4-9H,3,11,22H2,1-2H3,(H,23,24)/b16-9-
InChIKeyRLSZMMIHGUNLGY-SXGWCWSVSA-N
XLogP2.60
TPSA131.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
CID 7783507
ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7861253
ethyl 5-amino-4-cyano-3-[(2-nitrobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7864511
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-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]thiophene-2-carboxylate
CID 7763644
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 7541449
ethyl 5-amino-4-cyano-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7953208
(1-cyanoindolizin-2-yl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 16616503
ethyl 5-amino-4-cyano-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]thiophene-2-carboxylate
CID 7779122
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate (CID 7229364) is ethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)/C(=C/c1ccccc1)NC(C)=O.
What is the InChIKey of ethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate?
The InChIKey is RLSZMMIHGUNLGY-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-3-27-20(26)17-15(14(10-21)18(22)29-17)11-28-19(25)16(23-12(2)24)9-13-7-5-4-6-8-13/h4-9H,3,11,22H2,1-2H3,(H,23,24)/b16-9-.
What are the key properties of ethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate?
ethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate has a molecular weight of 413.46 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxymethyl]-5-amino-4-cyanothiophene-2-carboxylate is sourced from PubChem (CID 7229364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).