2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate

C25H31NO6S — CID 28694410

IUPAC2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCOc2ccccc2)sc(C(=O)OC2CCCCC2)c1C
InChIInChI=1S/C25H31NO6S/c1-3-30-24(28)21-17(2)22(25(29)32-19-13-8-5-9-14-19)33-23(21)26-20(27)15-10-16-31-18-11-6-4-7-12-18/h4,6-7,11-12,19H,3,5,8-10,13-16H2,1-2H3,(H,26,27)
InChIKeyFRSUCLNDYJPITR-UHFFFAOYSA-N
MW473.59 g/mol
LogP5.52
Rot. Bonds10

About 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate

2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate (PubChem CID 28694410) has the molecular formula C25H31NO6S and a molecular weight of 473.59 g/mol. Its IUPAC name is 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate
PubChem CID28694410
Molecular FormulaC25H31NO6S
Molecular Weight473.59 g/mol
Exact Mass473.19
IUPAC Name2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCOc2ccccc2)sc(C(=O)OC2CCCCC2)c1C
InChIInChI=1S/C25H31NO6S/c1-3-30-24(28)21-17(2)22(25(29)32-19-13-8-5-9-14-19)33-23(21)26-20(27)15-10-16-31-18-11-6-4-7-12-18/h4,6-7,11-12,19H,3,5,8-10,13-16H2,1-2H3,(H,26,27)
InChIKeyFRSUCLNDYJPITR-UHFFFAOYSA-N
XLogP5.52
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
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-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 28694431
diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 5123776
diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2790648
2-O-cyclohexyl 4-O-ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28694408
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
CID 23912731
2-O-cyclohexyl 4-O-ethyl 3-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 28694393
dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 28694141
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate
CID 19191468
diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042

Frequently Asked Questions

What is the IUPAC name of 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate (CID 28694410) is 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)CCCOc2ccccc2)sc(C(=O)OC2CCCCC2)c1C.
What is the InChIKey of 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate?
The InChIKey is FRSUCLNDYJPITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6S/c1-3-30-24(28)21-17(2)22(25(29)32-19-13-8-5-9-14-19)33-23(21)26-20(27)15-10-16-31-18-11-6-4-7-12-18/h4,6-7,11-12,19H,3,5,8-10,13-16H2,1-2H3,(H,26,27).
What are the key properties of 2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate?
2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate has a molecular weight of 473.59 g/mol, XLogP of 5.52, 10 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-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 28694410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).