4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate

C25H33NO6S — CID 19191468

IUPAC4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate
SMILESCCCc1ccc(OCCCC(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C(=O)OCC)cc1
InChIInChI=1S/C25H33NO6S/c1-6-9-18-11-13-19(14-12-18)31-15-8-10-20(27)26-23-21(24(28)30-7-2)17(5)22(33-23)25(29)32-16(3)4/h11-14,16H,6-10,15H2,1-5H3,(H,26,27)
InChIKeyZPZRCLUKRCUWIL-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.55
Rot. Bonds12

About 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate

4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate (PubChem CID 19191468) has the molecular formula C25H33NO6S and a molecular weight of 475.61 g/mol. Its IUPAC name is 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate
PubChem CID19191468
Molecular FormulaC25H33NO6S
Molecular Weight475.61 g/mol
Exact Mass475.20
IUPAC Name4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate
SMILESCCCc1ccc(OCCCC(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C(=O)OCC)cc1
InChIInChI=1S/C25H33NO6S/c1-6-9-18-11-13-19(14-12-18)31-15-8-10-20(27)26-23-21(24(28)30-7-2)17(5)22(33-23)25(29)32-16(3)4/h11-14,16H,6-10,15H2,1-5H3,(H,26,27)
InChIKeyZPZRCLUKRCUWIL-UHFFFAOYSA-N
XLogP5.55
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.55
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-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19191191
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-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182091
4-O-ethyl 2-O-propan-2-yl 5-[4-(2,4-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19184119
diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2790648
4-O-ethyl 2-O-propan-2-yl 5-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19206354
diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
dimethyl 5-[4-(4-methoxyphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 28694141
diethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19452868
dipropan-2-yl 5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5166720
diethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19236940
diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23829170

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate (CID 19191468) is 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate is CCCc1ccc(OCCCC(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C(=O)OCC)cc1.
What is the InChIKey of 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate?
The InChIKey is ZPZRCLUKRCUWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO6S/c1-6-9-18-11-13-19(14-12-18)31-15-8-10-20(27)26-23-21(24(28)30-7-2)17(5)22(33-23)25(29)32-16(3)4/h11-14,16H,6-10,15H2,1-5H3,(H,26,27).
What are the key properties of 4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate has a molecular weight of 475.61 g/mol, XLogP of 5.55, 12 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 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19191468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).