diethyl 5-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate

C24H22BrNO6S — CID 4697682

IUPACdiethyl 5-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C=Cc2ccc(-c3ccc(Br)cc3)o2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H22BrNO6S/c1-4-30-23(28)20-14(3)21(24(29)31-5-2)33-22(20)26-19(27)13-11-17-10-12-18(32-17)15-6-8-16(25)9-7-15/h6-13H,4-5H2,1-3H3,(H,26,27)
InChIKeyOAHHLALRAZEDBB-UHFFFAOYSA-N
MW532.41 g/mol
LogP6.08
Rot. Bonds8

About diethyl 5-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4697682) has the molecular formula C24H22BrNO6S and a molecular weight of 532.41 g/mol. Its IUPAC name is diethyl 5-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID4697682
Molecular FormulaC24H22BrNO6S
Molecular Weight532.41 g/mol
Exact Mass531.04
IUPAC Namediethyl 5-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C=Cc2ccc(-c3ccc(Br)cc3)o2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H22BrNO6S/c1-4-30-23(28)20-14(3)21(24(29)31-5-2)33-22(20)26-19(27)13-11-17-10-12-18(32-17)15-6-8-16(25)9-7-15/h6-13H,4-5H2,1-3H3,(H,26,27)
InChIKeyOAHHLALRAZEDBB-UHFFFAOYSA-N
XLogP6.08
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.41
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl 5-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

diethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 23100235
ethyl 5-[[(E)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 17111564
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 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 2-[3-(4-bromophenyl)prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5128113
ethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 22783113
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
dimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 4117913
diethyl 3-methyl-5-[[2-[3-(5-methylfuran-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2,4-dicarboxylate
CID 5239045
ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 4251166

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 4697682) is diethyl 5-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C=Cc2ccc(-c3ccc(Br)cc3)o2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is OAHHLALRAZEDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO6S/c1-4-30-23(28)20-14(3)21(24(29)31-5-2)33-22(20)26-19(27)13-11-17-10-12-18(32-17)15-6-8-16(25)9-7-15/h6-13H,4-5H2,1-3H3,(H,26,27).
What are the key properties of diethyl 5-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 532.41 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4697682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).