ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate

C23H27NO8S — CID 3667094

IUPACethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)sc(C)c1C
InChIInChI=1S/C23H27NO8S/c1-7-31-23(27)20-13(2)14(3)33-22(20)24-18(25)12-32-19(26)9-8-15-10-16(28-4)21(30-6)17(11-15)29-5/h8-11H,7,12H2,1-6H3,(H,24,25)
InChIKeyBVCUTNNBPUHQGG-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.76
Rot. Bonds10

About ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate (PubChem CID 3667094) has the molecular formula C23H27NO8S and a molecular weight of 477.54 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate
PubChem CID3667094
Molecular FormulaC23H27NO8S
Molecular Weight477.54 g/mol
Exact Mass477.15
IUPAC Nameethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)sc(C)c1C
InChIInChI=1S/C23H27NO8S/c1-7-31-23(27)20-13(2)14(3)33-22(20)24-18(25)12-32-19(26)9-8-15-10-16(28-4)21(30-6)17(11-15)29-5/h8-11H,7,12H2,1-6H3,(H,24,25)
InChIKeyBVCUTNNBPUHQGG-UHFFFAOYSA-N
XLogP3.76
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 40824635
ethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 5222000
ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823187
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 27907554
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4647812
ethyl 5-ethyl-2-[[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 7786042
methyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 35943385
ethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2504635
[2-(3,5-difluoroanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823144
ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 74908187
ethyl 2-[[2-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7704027
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4557651

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate (CID 3667094) is ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is BVCUTNNBPUHQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO8S/c1-7-31-23(27)20-13(2)14(3)33-22(20)24-18(25)12-32-19(26)9-8-15-10-16(28-4)21(30-6)17(11-15)29-5/h8-11H,7,12H2,1-6H3,(H,24,25).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 3667094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).