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

C22H22N2O7S — CID 17252932

IUPACethyl 5-acetyl-2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)sc(C(C)=O)c1C
InChIInChI=1S/C22H22N2O7S/c1-6-30-22(27)18-11(2)19(12(3)25)32-21(18)23-20(26)14-10-16(31-24-14)13-7-8-15(28-4)17(9-13)29-5/h7-10H,6H2,1-5H3,(H,23,26)
InChIKeyKVAMNFOJCAPTCR-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.36
Rot. Bonds8

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

ethyl 5-acetyl-2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 17252932) has the molecular formula C22H22N2O7S and a molecular weight of 458.49 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID17252932
Molecular FormulaC22H22N2O7S
Molecular Weight458.49 g/mol
Exact Mass458.11
IUPAC Nameethyl 5-acetyl-2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)sc(C(C)=O)c1C
InChIInChI=1S/C22H22N2O7S/c1-6-30-22(27)18-11(2)19(12(3)25)32-21(18)23-20(26)14-10-16(31-24-14)13-7-8-15(28-4)17(9-13)29-5/h7-10H,6H2,1-5H3,(H,23,26)
InChIKeyKVAMNFOJCAPTCR-UHFFFAOYSA-N
XLogP4.36
TPSA116.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 5-acetyl-2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 15988900
diethyl 5-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 22427447
ethyl 2-[[5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methyl-5-propanoylthiophene-3-carboxylate
CID 17253044
ethyl 2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 12005397
ethyl 5-acetyl-4-methyl-2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 5309341
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 2-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 15988641
ethyl 5-acetyl-4-methyl-2-[(1-methylpyrazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 19262460
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanone
CID 82130829
ethyl 5-acetyl-2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-4-methylthiophene-3-carboxylate
CID 1330443
4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182080
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1376783

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate (CID 17252932) is ethyl 5-acetyl-2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is KVAMNFOJCAPTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7S/c1-6-30-22(27)18-11(2)19(12(3)25)32-21(18)23-20(26)14-10-16(31-24-14)13-7-8-15(28-4)17(9-13)29-5/h7-10H,6H2,1-5H3,(H,23,26).
What are the key properties of ethyl 5-acetyl-2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17252932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).