diethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C21H22BrNO6S — CID 1183523

IUPACdiethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)/C=C/c2ccc(OC)c(Br)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H22BrNO6S/c1-5-28-20(25)17-12(3)18(21(26)29-6-2)30-19(17)23-16(24)10-8-13-7-9-15(27-4)14(22)11-13/h7-11H,5-6H2,1-4H3,(H,23,24)/b10-8+
InChIKeyWFQSSDUXEZVCJH-CSKARUKUSA-N
MW496.38 g/mol
LogP4.83
Rot. Bonds8

About diethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 1183523) has the molecular formula C21H22BrNO6S and a molecular weight of 496.38 g/mol. Its IUPAC name is diethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID1183523
Molecular FormulaC21H22BrNO6S
Molecular Weight496.38 g/mol
Exact Mass495.04
IUPAC Namediethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)/C=C/c2ccc(OC)c(Br)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H22BrNO6S/c1-5-28-20(25)17-12(3)18(21(26)29-6-2)30-19(17)23-16(24)10-8-13-7-9-15(27-4)14(22)11-13/h7-11H,5-6H2,1-4H3,(H,23,24)/b10-8+
InChIKeyWFQSSDUXEZVCJH-CSKARUKUSA-N
XLogP4.83
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 54.83
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

diethyl 5-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6271718
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6003870
ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 5065200
ethyl 5-acetyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1083542
diethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1106082
dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1222857
ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1351593
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 6070646
2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4598318
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 27907554
methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6075125
ethyl 5-(dimethylcarbamoyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6186022

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 1183523) is diethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(OC)c(Br)c2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is WFQSSDUXEZVCJH-CSKARUKUSA-N. The full InChI is InChI=1S/C21H22BrNO6S/c1-5-28-20(25)17-12(3)18(21(26)29-6-2)30-19(17)23-16(24)10-8-13-7-9-15(27-4)14(22)11-13/h7-11H,5-6H2,1-4H3,(H,23,24)/b10-8+.
What are the key properties of diethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 496.38 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 1183523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).