ethyl 5-acetyl-2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate

C20H17BrN2O5S — CID 15988900

IUPACethyl 5-acetyl-2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Br)cc3)on2)sc(C(C)=O)c1C
InChIInChI=1S/C20H17BrN2O5S/c1-4-27-20(26)16-10(2)17(11(3)24)29-19(16)22-18(25)14-9-15(28-23-14)12-5-7-13(21)8-6-12/h5-9H,4H2,1-3H3,(H,22,25)
InChIKeyYZMMSUYRDBGNKF-UHFFFAOYSA-N
MW477.34 g/mol
LogP5.11
Rot. Bonds6

About ethyl 5-acetyl-2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 15988900) has the molecular formula C20H17BrN2O5S and a molecular weight of 477.34 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID15988900
Molecular FormulaC20H17BrN2O5S
Molecular Weight477.34 g/mol
Exact Mass476.00
IUPAC Nameethyl 5-acetyl-2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Br)cc3)on2)sc(C(C)=O)c1C
InChIInChI=1S/C20H17BrN2O5S/c1-4-27-20(26)16-10(2)17(11(3)24)29-19(16)22-18(25)14-9-15(28-23-14)12-5-7-13(21)8-6-12/h5-9H,4H2,1-3H3,(H,22,25)
InChIKeyYZMMSUYRDBGNKF-UHFFFAOYSA-N
XLogP5.11
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.34
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-acetyl-2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-acetyl-2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 17252932
ethyl 5-acetyl-4-methyl-2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 5309341
diethyl 5-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 22427447
ethyl 2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 15988898
diethyl 3-methyl-5-[[5-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1,2-oxazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 35180128
ethyl 5-acetyl-4-methyl-2-[(1-methylpyrazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 19262460
ethyl 2-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 15988641
ethyl 5-acetyl-2-[(5-bromothiophene-2-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 2971519
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1376783
ethyl 5-acetyl-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1112443
ethyl 2-[[5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methyl-5-propanoylthiophene-3-carboxylate
CID 17253044
ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 1221975

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate (CID 15988900) is ethyl 5-acetyl-2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Br)cc3)on2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is YZMMSUYRDBGNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O5S/c1-4-27-20(26)16-10(2)17(11(3)24)29-19(16)22-18(25)14-9-15(28-23-14)12-5-7-13(21)8-6-12/h5-9H,4H2,1-3H3,(H,22,25).
What are the key properties of ethyl 5-acetyl-2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 477.34 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 15988900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).