ethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate

C22H21BrN2O5S — CID 28694085

IUPACethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc(C(=O)Nc2ccc(C)cc2C)c1C
InChIInChI=1S/C22H21BrN2O5S/c1-5-29-22(28)17-13(4)18(20(27)24-14-7-6-11(2)10-12(14)3)31-21(17)25-19(26)15-8-9-16(23)30-15/h6-10H,5H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyYROIDZZBKKOYHS-UHFFFAOYSA-N
MW505.39 g/mol
LogP5.71
Rot. Bonds6

About ethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate

ethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 28694085) has the molecular formula C22H21BrN2O5S and a molecular weight of 505.39 g/mol. Its IUPAC name is ethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID28694085
Molecular FormulaC22H21BrN2O5S
Molecular Weight505.39 g/mol
Exact Mass504.04
IUPAC Nameethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc(C(=O)Nc2ccc(C)cc2C)c1C
InChIInChI=1S/C22H21BrN2O5S/c1-5-29-22(28)17-13(4)18(20(27)24-14-7-6-11(2)10-12(14)3)31-21(17)25-19(26)15-8-9-16(23)30-15/h6-10H,5H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyYROIDZZBKKOYHS-UHFFFAOYSA-N
XLogP5.71
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.39
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-ethyl 2-O-methyl 5-[(5-bromofuran-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1280314
ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 28694045
ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 28694064
ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[(3-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 26264996
ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 28694113
methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 1131520
ethyl 4,5-dimethyl-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 896051
methyl 2-amino-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 694717
ethyl 5-acetyl-4-methyl-2-[[5-[(3-methylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 19465611
diethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 2294796
methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 3135418
ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1283082

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 28694085) is ethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc(C(=O)Nc2ccc(C)cc2C)c1C.
What is the InChIKey of ethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is YROIDZZBKKOYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O5S/c1-5-29-22(28)17-13(4)18(20(27)24-14-7-6-11(2)10-12(14)3)31-21(17)25-19(26)15-8-9-16(23)30-15/h6-10H,5H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of ethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
ethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 505.39 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 28694085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).