[2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate

C22H22N2O5S2 — CID 55998484

IUPAC[2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)COC(=O)c1scnc1C
InChIInChI=1S/C22H22N2O5S2/c1-5-28-21(26)18-16(15-7-6-12(2)8-13(15)3)10-30-20(18)24-17(25)9-29-22(27)19-14(4)23-11-31-19/h6-8,10-11H,5,9H2,1-4H3,(H,24,25)
InChIKeyODQCJRZRHIRBCX-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.77
Rot. Bonds7

About [2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate

[2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55998484) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is [2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55998484
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Name[2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)COC(=O)c1scnc1C
InChIInChI=1S/C22H22N2O5S2/c1-5-28-21(26)18-16(15-7-6-12(2)8-13(15)3)10-30-20(18)24-17(25)9-29-22(27)19-14(4)23-11-31-19/h6-8,10-11H,5,9H2,1-4H3,(H,24,25)
InChIKeyODQCJRZRHIRBCX-UHFFFAOYSA-N
XLogP4.77
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218314
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(4-ethylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19212856
ethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218455
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19217938
ethyl 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218177
ethyl 4-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 19220251
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19218525
ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569953
ethyl 4-(2,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210839
ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 2071972
ethyl 2-[[2-[2-cyanoethyl(methyl)amino]acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 78821480
ethyl 4-(2,4-dimethylphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210864

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate (CID 55998484) is [2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)COC(=O)c1scnc1C.
What is the InChIKey of [2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ODQCJRZRHIRBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-5-28-21(26)18-16(15-7-6-12(2)8-13(15)3)10-30-20(18)24-17(25)9-29-22(27)19-14(4)23-11-31-19/h6-8,10-11H,5,9H2,1-4H3,(H,24,25).
What are the key properties of [2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate?
[2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(2,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]amino]-2-oxoethyl] 4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55998484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).