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

C25H32BrNO6S — CID 19206354

IUPAC4-O-ethyl 2-O-propan-2-yl 5-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCOc2ccc(C(C)C)cc2Br)sc(C(=O)OC(C)C)c1C
InChIInChI=1S/C25H32BrNO6S/c1-7-31-24(29)21-16(6)22(25(30)33-15(4)5)34-23(21)27-20(28)9-8-12-32-19-11-10-17(14(2)3)13-18(19)26/h10-11,13-15H,7-9,12H2,1-6H3,(H,27,28)
InChIKeyZCSREYVHXFFMOZ-UHFFFAOYSA-N
MW554.50 g/mol
LogP6.48
Rot. Bonds11

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

4-O-ethyl 2-O-propan-2-yl 5-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19206354) has the molecular formula C25H32BrNO6S and a molecular weight of 554.50 g/mol. Its IUPAC name is 4-O-ethyl 2-O-propan-2-yl 5-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-propan-2-yl 5-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19206354
Molecular FormulaC25H32BrNO6S
Molecular Weight554.50 g/mol
Exact Mass553.11
IUPAC Name4-O-ethyl 2-O-propan-2-yl 5-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCOc2ccc(C(C)C)cc2Br)sc(C(=O)OC(C)C)c1C
InChIInChI=1S/C25H32BrNO6S/c1-7-31-24(29)21-16(6)22(25(30)33-15(4)5)34-23(21)27-20(28)9-8-12-32-19-11-10-17(14(2)3)13-18(19)26/h10-11,13-15H,7-9,12H2,1-6H3,(H,27,28)
InChIKeyZCSREYVHXFFMOZ-UHFFFAOYSA-N
XLogP6.48
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.50
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-O-ethyl 2-O-propan-2-yl 5-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-ethyl 2-O-propan-2-yl 5-[4-(2,4-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19184119
4-O-ethyl 2-O-propan-2-yl 5-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19191191
ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19206360
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate
CID 19191468
ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 19206358
ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate
CID 3641317
methyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19206262
2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19206257
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-[(3,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182080
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide
CID 19206346
4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19187583

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-propan-2-yl 5-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-propan-2-yl 5-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 19206354) is 4-O-ethyl 2-O-propan-2-yl 5-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-propan-2-yl 5-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-propan-2-yl 5-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)CCCOc2ccc(C(C)C)cc2Br)sc(C(=O)OC(C)C)c1C.
What is the InChIKey of 4-O-ethyl 2-O-propan-2-yl 5-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is ZCSREYVHXFFMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrNO6S/c1-7-31-24(29)21-16(6)22(25(30)33-15(4)5)34-23(21)27-20(28)9-8-12-32-19-11-10-17(14(2)3)13-18(19)26/h10-11,13-15H,7-9,12H2,1-6H3,(H,27,28).
What are the key properties of 4-O-ethyl 2-O-propan-2-yl 5-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-propan-2-yl 5-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 554.50 g/mol, XLogP of 6.48, 11 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-bromo-4-propan-2-ylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19206354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).