4-O-ethyl 2-O-propan-2-yl 5-[4-(2,4-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate

C24H31NO6S — CID 19184119

IUPAC4-O-ethyl 2-O-propan-2-yl 5-[4-(2,4-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCOc2ccc(C)cc2C)sc(C(=O)OC(C)C)c1C
InChIInChI=1S/C24H31NO6S/c1-7-29-23(27)20-17(6)21(24(28)31-14(2)3)32-22(20)25-19(26)9-8-12-30-18-11-10-15(4)13-16(18)5/h10-11,13-14H,7-9,12H2,1-6H3,(H,25,26)
InChIKeyINTRRWKCIXKMJB-UHFFFAOYSA-N
MW461.58 g/mol
LogP5.21
Rot. Bonds10

About 4-O-ethyl 2-O-propan-2-yl 5-[4-(2,4-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-propan-2-yl 5-[4-(2,4-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19184119) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is 4-O-ethyl 2-O-propan-2-yl 5-[4-(2,4-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-propan-2-yl 5-[4-(2,4-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19184119
Molecular FormulaC24H31NO6S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Name4-O-ethyl 2-O-propan-2-yl 5-[4-(2,4-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCOc2ccc(C)cc2C)sc(C(=O)OC(C)C)c1C
InChIInChI=1S/C24H31NO6S/c1-7-29-23(27)20-17(6)21(24(28)31-14(2)3)32-22(20)25-19(26)9-8-12-30-18-11-10-15(4)13-16(18)5/h10-11,13-14H,7-9,12H2,1-6H3,(H,25,26)
InChIKeyINTRRWKCIXKMJB-UHFFFAOYSA-N
XLogP5.21
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.21
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

4-O-ethyl 2-O-propan-2-yl 5-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19206354
4-O-ethyl 2-O-propan-2-yl 5-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19191191
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate
CID 19191468
4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19180816
ethyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1271174
4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182080
ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate
CID 3641317
diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2790648
4-O-ethyl 2-O-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182091
diethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19236940
ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 28694045
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 19182096

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-propan-2-yl 5-[4-(2,4-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-propan-2-yl 5-[4-(2,4-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 19184119) is 4-O-ethyl 2-O-propan-2-yl 5-[4-(2,4-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-propan-2-yl 5-[4-(2,4-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-propan-2-yl 5-[4-(2,4-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)CCCOc2ccc(C)cc2C)sc(C(=O)OC(C)C)c1C.
What is the InChIKey of 4-O-ethyl 2-O-propan-2-yl 5-[4-(2,4-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is INTRRWKCIXKMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6S/c1-7-29-23(27)20-17(6)21(24(28)31-14(2)3)32-22(20)25-19(26)9-8-12-30-18-11-10-15(4)13-16(18)5/h10-11,13-14H,7-9,12H2,1-6H3,(H,25,26).
What are the key properties of 4-O-ethyl 2-O-propan-2-yl 5-[4-(2,4-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-propan-2-yl 5-[4-(2,4-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 461.58 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-propan-2-yl 5-[4-(2,4-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19184119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).