2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate

C24H29NO6S — CID 28694431

IUPAC2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(C)cc2)sc(C(=O)OC2CCCCC2)c1C
InChIInChI=1S/C24H29NO6S/c1-4-29-23(27)20-16(3)21(24(28)31-18-8-6-5-7-9-18)32-22(20)25-19(26)14-30-17-12-10-15(2)11-13-17/h10-13,18H,4-9,14H2,1-3H3,(H,25,26)
InChIKeyNSLMGSSVLZROFI-UHFFFAOYSA-N
MW459.56 g/mol
LogP5.05
Rot. Bonds8

About 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate

2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 28694431) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID28694431
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Name2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(C)cc2)sc(C(=O)OC2CCCCC2)c1C
InChIInChI=1S/C24H29NO6S/c1-4-29-23(27)20-16(3)21(24(28)31-18-8-6-5-7-9-18)32-22(20)25-19(26)14-30-17-12-10-15(2)11-13-17/h10-13,18H,4-9,14H2,1-3H3,(H,25,26)
InChIKeyNSLMGSSVLZROFI-UHFFFAOYSA-N
XLogP5.05
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28694408
2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate
CID 28694410
2-O-cyclohexyl 4-O-ethyl 5-[(4-methoxy-4-oxobutanoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28694353
4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19180816
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
ethyl 5-acetyl-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1112443
ethyl 5-carbamoyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1000827
methyl 5-carbamoyl-4-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 4279333
2-O-benzyl 4-O-ethyl 5-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693867
diethyl 3-methyl-5-[[2-(3-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1112453
2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 28694393
ethyl 2-[[2-(4-acetylphenoxy)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 7763825

Frequently Asked Questions

What is the IUPAC name of 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate (CID 28694431) is 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)COc2ccc(C)cc2)sc(C(=O)OC2CCCCC2)c1C.
What is the InChIKey of 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is NSLMGSSVLZROFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-4-29-23(27)20-16(3)21(24(28)31-18-8-6-5-7-9-18)32-22(20)25-19(26)14-30-17-12-10-15(2)11-13-17/h10-13,18H,4-9,14H2,1-3H3,(H,25,26).
What are the key properties of 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate?
2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 459.56 g/mol, XLogP of 5.05, 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 3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 28694431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).