diethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]thiophene-3,4-dicarboxylate

C21H23NO7S — CID 110503483

IUPACdiethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1csc(NC(=O)/C=C/c2ccc(OCOC)cc2)c1C(=O)OCC
InChIInChI=1S/C21H23NO7S/c1-4-27-20(24)16-12-30-19(18(16)21(25)28-5-2)22-17(23)11-8-14-6-9-15(10-7-14)29-13-26-3/h6-12H,4-5,13H2,1-3H3,(H,22,23)/b11-8+
InChIKeyLJIHACUVGYBTOV-DHZHZOJOSA-N
MW433.48 g/mol
LogP3.74
Rot. Bonds10

About diethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]thiophene-3,4-dicarboxylate

diethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]thiophene-3,4-dicarboxylate (PubChem CID 110503483) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is diethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]thiophene-3,4-dicarboxylate
PubChem CID110503483
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Namediethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1csc(NC(=O)/C=C/c2ccc(OCOC)cc2)c1C(=O)OCC
InChIInChI=1S/C21H23NO7S/c1-4-27-20(24)16-12-30-19(18(16)21(25)28-5-2)22-17(23)11-8-14-6-9-15(10-7-14)29-13-26-3/h6-12H,4-5,13H2,1-3H3,(H,22,23)/b11-8+
InChIKeyLJIHACUVGYBTOV-DHZHZOJOSA-N
XLogP3.74
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 110503441
ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4184724
ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 3514725
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843
ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19184860
ethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate
CID 5092745
ethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1186008
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 5190405
(E)-N-(3,5-dimethylphenyl)-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110501087
ethyl 5-acetyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1083542
ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 5206684
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 6300988

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]thiophene-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]thiophene-3,4-dicarboxylate (CID 110503483) is diethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]thiophene-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]thiophene-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]thiophene-3,4-dicarboxylate is CCOC(=O)c1csc(NC(=O)/C=C/c2ccc(OCOC)cc2)c1C(=O)OCC.
What is the InChIKey of diethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]thiophene-3,4-dicarboxylate?
The InChIKey is LJIHACUVGYBTOV-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-4-27-20(24)16-12-30-19(18(16)21(25)28-5-2)22-17(23)11-8-14-6-9-15(10-7-14)29-13-26-3/h6-12H,4-5,13H2,1-3H3,(H,22,23)/b11-8+.
What are the key properties of diethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]thiophene-3,4-dicarboxylate?
diethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]thiophene-3,4-dicarboxylate has a molecular weight of 433.48 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 110503483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).