diethyl 5-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C21H19ClN2O6S — CID 22427447

IUPACdiethyl 5-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(-c3cccc(Cl)c3)on2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H19ClN2O6S/c1-4-28-20(26)16-11(3)17(21(27)29-5-2)31-19(16)23-18(25)14-10-15(30-24-14)12-7-6-8-13(22)9-12/h6-10H,4-5H2,1-3H3,(H,23,25)
InChIKeyJALOUBHOQSMNOB-UHFFFAOYSA-N
MW462.91 g/mol
LogP4.97
Rot. Bonds7

About diethyl 5-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 22427447) has the molecular formula C21H19ClN2O6S and a molecular weight of 462.91 g/mol. Its IUPAC name is diethyl 5-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID22427447
Molecular FormulaC21H19ClN2O6S
Molecular Weight462.91 g/mol
Exact Mass462.07
IUPAC Namediethyl 5-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(-c3cccc(Cl)c3)on2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H19ClN2O6S/c1-4-28-20(26)16-11(3)17(21(27)29-5-2)31-19(16)23-18(25)14-10-15(30-24-14)12-7-6-8-13(22)9-12/h6-10H,4-5H2,1-3H3,(H,23,25)
InChIKeyJALOUBHOQSMNOB-UHFFFAOYSA-N
XLogP4.97
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 15988641
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-2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 15988900
ethyl 5-acetyl-2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 17252932
diethyl 5-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19728371
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
methyl 4,5-dimethyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 43981345
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 5-acetyl-4-methyl-2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 5309341
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 2-[[5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methyl-5-propanoylthiophene-3-carboxylate
CID 17253044
diethyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1016770

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 22427447) is diethyl 5-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2cc(-c3cccc(Cl)c3)on2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is JALOUBHOQSMNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O6S/c1-4-28-20(26)16-11(3)17(21(27)29-5-2)31-19(16)23-18(25)14-10-15(30-24-14)12-7-6-8-13(22)9-12/h6-10H,4-5H2,1-3H3,(H,23,25).
What are the key properties of diethyl 5-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 462.91 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 22427447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).