ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate

C24H30N2O6S — CID 5065200

IUPACethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc(OC)c(OC)c2)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C24H30N2O6S/c1-7-26(8-2)23(28)21-15(4)20(24(29)32-9-3)22(33-21)25-19(27)13-11-16-10-12-17(30-5)18(14-16)31-6/h10-14H,7-9H2,1-6H3,(H,25,27)
InChIKeyCAXLVGDQGBXLKV-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.38
Rot. Bonds10

About ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate

ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate (PubChem CID 5065200) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
PubChem CID5065200
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Nameethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc(OC)c(OC)c2)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C24H30N2O6S/c1-7-26(8-2)23(28)21-15(4)20(24(29)32-9-3)22(33-21)25-19(27)13-11-16-10-12-17(30-5)18(14-16)31-6/h10-14H,7-9H2,1-6H3,(H,25,27)
InChIKeyCAXLVGDQGBXLKV-UHFFFAOYSA-N
XLogP4.38
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6075125
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6003870
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1219738
dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1222857
diethyl 5-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6271718
diethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1183523
methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6111834
ethyl 5-(dimethylcarbamoyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6186022
propan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 1001069
ethyl 5-acetyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1083542
ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
CID 2373035
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 6159506

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate (CID 5065200) is ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccc(OC)c(OC)c2)sc(C(=O)N(CC)CC)c1C.
What is the InChIKey of ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is CAXLVGDQGBXLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-7-26(8-2)23(28)21-15(4)20(24(29)32-9-3)22(33-21)25-19(27)13-11-16-10-12-17(30-5)18(14-16)31-6/h10-14H,7-9H2,1-6H3,(H,25,27).
What are the key properties of ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate?
ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 5065200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).