ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate

C26H28ClNO6S — CID 19191312

IUPACethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C26H28ClNO6S/c1-5-33-26(30)24-19(17-8-11-21(31-3)22(14-17)32-4)15-35-25(24)28-23(29)7-6-12-34-18-9-10-20(27)16(2)13-18/h8-11,13-15H,5-7,12H2,1-4H3,(H,28,29)
InChIKeyNWNRFGXJSHLAGG-UHFFFAOYSA-N
MW518.03 g/mol
LogP6.37
Rot. Bonds11

About ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate

ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (PubChem CID 19191312) has the molecular formula C26H28ClNO6S and a molecular weight of 518.03 g/mol. Its IUPAC name is ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
PubChem CID19191312
Molecular FormulaC26H28ClNO6S
Molecular Weight518.03 g/mol
Exact Mass517.13
IUPAC Nameethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C26H28ClNO6S/c1-5-33-26(30)24-19(17-8-11-21(31-3)22(14-17)32-4)15-35-25(24)28-23(29)7-6-12-34-18-9-10-20(27)16(2)13-18/h8-11,13-15H,5-7,12H2,1-4H3,(H,28,29)
InChIKeyNWNRFGXJSHLAGG-UHFFFAOYSA-N
XLogP6.37
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.03
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3,4-dimethylphenyl)-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 19207437
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19184052
ethyl 4-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221565
ethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 2072403
ethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19203044
ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 19206358
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1038260
ethyl 4-(3,4-dimethoxyphenyl)-2-(methylcarbamothioylamino)thiophene-3-carboxylate
CID 8654567
ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 2954522
ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19206360
ethyl 2-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19188912
ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19191253

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (CID 19191312) is ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CCCOc1ccc(Cl)c(C)c1.
What is the InChIKey of ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The InChIKey is NWNRFGXJSHLAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO6S/c1-5-33-26(30)24-19(17-8-11-21(31-3)22(14-17)32-4)15-35-25(24)28-23(29)7-6-12-34-18-9-10-20(27)16(2)13-18/h8-11,13-15H,5-7,12H2,1-4H3,(H,28,29).
What are the key properties of ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate has a molecular weight of 518.03 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19191312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).