2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate

C22H24BrNO5S — CID 4598318

IUPAC2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc(Br)cc2)sc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C22H24BrNO5S/c1-6-28-20(26)17-13(2)18(21(27)29-22(3,4)5)30-19(17)24-16(25)12-9-14-7-10-15(23)11-8-14/h7-12H,6H2,1-5H3,(H,24,25)
InChIKeyZAIQUQWGTVYFDG-UHFFFAOYSA-N
MW494.41 g/mol
LogP5.60
Rot. Bonds6

About 2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate

2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4598318) has the molecular formula C22H24BrNO5S and a molecular weight of 494.41 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID4598318
Molecular FormulaC22H24BrNO5S
Molecular Weight494.41 g/mol
Exact Mass493.06
IUPAC Name2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc(Br)cc2)sc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C22H24BrNO5S/c1-6-28-20(26)17-13(2)18(21(27)29-22(3,4)5)30-19(17)24-16(25)12-9-14-7-10-15(23)11-8-14/h7-12H,6H2,1-5H3,(H,24,25)
InChIKeyZAIQUQWGTVYFDG-UHFFFAOYSA-N
XLogP5.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.41
LogP ≤ 55.60
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

2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate
CID 6182085
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 6070646
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5128113
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1219738
diethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1106082
2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 5206051
ethyl 5-acetyl-4-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1351593
ethyl 5-acetyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1083542
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 1219895
ethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1186008
methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6111834
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 4598318) is 2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccc(Br)cc2)sc(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of 2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is ZAIQUQWGTVYFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO5S/c1-6-28-20(26)17-13(2)18(21(27)29-22(3,4)5)30-19(17)24-16(25)12-9-14-7-10-15(23)11-8-14/h7-12H,6H2,1-5H3,(H,24,25).
What are the key properties of 2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate?
2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 494.41 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4598318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).