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

C24H30ClNO6S — CID 19191191

IUPAC4-O-ethyl 2-O-propan-2-yl 5-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCOc2cc(C)c(Cl)c(C)c2)sc(C(=O)OC(C)C)c1C
InChIInChI=1S/C24H30ClNO6S/c1-7-30-23(28)19-16(6)21(24(29)32-13(2)3)33-22(19)26-18(27)9-8-10-31-17-11-14(4)20(25)15(5)12-17/h11-13H,7-10H2,1-6H3,(H,26,27)
InChIKeyHTYLDMWYVGCSTE-UHFFFAOYSA-N
MW496.03 g/mol
LogP5.87
Rot. Bonds10

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

4-O-ethyl 2-O-propan-2-yl 5-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19191191) has the molecular formula C24H30ClNO6S and a molecular weight of 496.03 g/mol. Its IUPAC name is 4-O-ethyl 2-O-propan-2-yl 5-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-propan-2-yl 5-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19191191
Molecular FormulaC24H30ClNO6S
Molecular Weight496.03 g/mol
Exact Mass495.15
IUPAC Name4-O-ethyl 2-O-propan-2-yl 5-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCOc2cc(C)c(Cl)c(C)c2)sc(C(=O)OC(C)C)c1C
InChIInChI=1S/C24H30ClNO6S/c1-7-30-23(28)19-16(6)21(24(29)32-13(2)3)33-22(19)26-18(27)9-8-10-31-17-11-14(4)20(25)15(5)12-17/h11-13H,7-10H2,1-6H3,(H,26,27)
InChIKeyHTYLDMWYVGCSTE-UHFFFAOYSA-N
XLogP5.87
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 55.87
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 3-methyl-5-[4-(4-propylphenoxy)butanoylamino]thiophene-2,4-dicarboxylate
CID 19191468
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-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19206354
4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19180816
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 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4849876
ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate
CID 3641317
4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19187583
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-propan-2-yl 5-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-propan-2-yl 5-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 19191191) is 4-O-ethyl 2-O-propan-2-yl 5-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-propan-2-yl 5-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-propan-2-yl 5-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)CCCOc2cc(C)c(Cl)c(C)c2)sc(C(=O)OC(C)C)c1C.
What is the InChIKey of 4-O-ethyl 2-O-propan-2-yl 5-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is HTYLDMWYVGCSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO6S/c1-7-30-23(28)19-16(6)21(24(29)32-13(2)3)33-22(19)26-18(27)9-8-10-31-17-11-14(4)20(25)15(5)12-17/h11-13H,7-10H2,1-6H3,(H,26,27).
What are the key properties of 4-O-ethyl 2-O-propan-2-yl 5-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-propan-2-yl 5-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 496.03 g/mol, XLogP of 5.87, 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-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19191191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).