ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate

C19H21NO5S — CID 2373035

IUPACethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1C
InChIInChI=1S/C19H21NO5S/c1-5-25-19(22)18-12(2)10-17(26-18)20-16(21)9-7-13-6-8-14(23-3)15(11-13)24-4/h6-11H,5H2,1-4H3,(H,20,21)/b9-7+
InChIKeyCTQQDMVUWCGBEK-VQHVLOKHSA-N
MW375.45 g/mol
LogP3.90
Rot. Bonds7

About ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate

ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 2373035) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID2373035
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Nameethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1C
InChIInChI=1S/C19H21NO5S/c1-5-25-19(22)18-12(2)10-17(26-18)20-16(21)9-7-13-6-8-14(23-3)15(11-13)24-4/h6-11H,5H2,1-4H3,(H,20,21)/b9-7+
InChIKeyCTQQDMVUWCGBEK-VQHVLOKHSA-N
XLogP3.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 4193354
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1022746
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6003870
diethyl 5-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6271718
ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 5065200
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
diethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1183523
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2254711
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate
CID 4602027
dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1222857
ethyl 5-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-3-methylthiophene-2-carboxylate
CID 55755833
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19171599

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate (CID 2373035) is ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1C.
What is the InChIKey of ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is CTQQDMVUWCGBEK-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-5-25-19(22)18-12(2)10-17(26-18)20-16(21)9-7-13-6-8-14(23-3)15(11-13)24-4/h6-11H,5H2,1-4H3,(H,20,21)/b9-7+.
What are the key properties of ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2373035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).