2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C23H25Cl2NO6S — CID 28694408

IUPAC2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc(C(=O)OC2CCCCC2)c1C
InChIInChI=1S/C23H25Cl2NO6S/c1-3-30-22(28)19-13(2)20(23(29)32-15-7-5-4-6-8-15)33-21(19)26-18(27)12-31-17-10-9-14(24)11-16(17)25/h9-11,15H,3-8,12H2,1-2H3,(H,26,27)
InChIKeyAWTJNLYVDGKKCZ-UHFFFAOYSA-N
MW514.43 g/mol
LogP6.05
Rot. Bonds8

About 2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 28694408) has the molecular formula C23H25Cl2NO6S and a molecular weight of 514.43 g/mol. Its IUPAC name is 2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID28694408
Molecular FormulaC23H25Cl2NO6S
Molecular Weight514.43 g/mol
Exact Mass513.08
IUPAC Name2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc(C(=O)OC2CCCCC2)c1C
InChIInChI=1S/C23H25Cl2NO6S/c1-3-30-22(28)19-13(2)20(23(29)32-15-7-5-4-6-8-15)33-21(19)26-18(27)12-31-17-10-9-14(24)11-16(17)25/h9-11,15H,3-8,12H2,1-2H3,(H,26,27)
InChIKeyAWTJNLYVDGKKCZ-UHFFFAOYSA-N
XLogP6.05
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1038982
2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 28694431
ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate
CID 17063925
ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17062107
2-O-cyclohexyl 4-O-ethyl 5-[(4-methoxy-4-oxobutanoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28694353
2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate
CID 28694410
ethyl 4-(benzylcarbamoyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 126116200
ethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 4030518
2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 28694393
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3141707
ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate
CID 3641317
ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1012398

Frequently Asked Questions

What is the IUPAC name of 2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 28694408) is 2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc(C(=O)OC2CCCCC2)c1C.
What is the InChIKey of 2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is AWTJNLYVDGKKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO6S/c1-3-30-22(28)19-13(2)20(23(29)32-15-7-5-4-6-8-15)33-21(19)26-18(27)12-31-17-10-9-14(24)11-16(17)25/h9-11,15H,3-8,12H2,1-2H3,(H,26,27).
What are the key properties of 2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 514.43 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 28694408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).