ethyl 5-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-3-methylthiophene-2-carboxylate

C21H25NO6S — CID 55755833

IUPACethyl 5-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCOc2ccc(C(C)=O)cc2OC)cc1C
InChIInChI=1S/C21H25NO6S/c1-5-27-21(25)20-13(2)11-19(29-20)22-18(24)7-6-10-28-16-9-8-15(14(3)23)12-17(16)26-4/h8-9,11-12H,5-7,10H2,1-4H3,(H,22,24)
InChIKeyNQPNEPCIIXWQAN-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.24
Rot. Bonds10

About ethyl 5-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-3-methylthiophene-2-carboxylate

ethyl 5-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-3-methylthiophene-2-carboxylate (PubChem CID 55755833) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl 5-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-3-methylthiophene-2-carboxylate
PubChem CID55755833
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Nameethyl 5-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCOc2ccc(C(C)=O)cc2OC)cc1C
InChIInChI=1S/C21H25NO6S/c1-5-27-21(25)20-13(2)11-19(29-20)22-18(24)7-6-10-28-16-9-8-15(14(3)23)12-17(16)26-4/h8-9,11-12H,5-7,10H2,1-4H3,(H,22,24)
InChIKeyNQPNEPCIIXWQAN-UHFFFAOYSA-N
XLogP4.24
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.24
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

ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate
CID 43403931
ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
CID 2373035
4-(4-acetyl-2-methoxyphenoxy)-N-(3-bromo-4-methylphenyl)butanamide
CID 55738606
4-(4-acetyl-2-methoxyphenoxy)-N-(2-aminophenyl)butanamide
CID 119422412
ethyl 5-[4-(4-methoxyphenyl)sulfonylbutanoylamino]-3-methylthiophene-2-carboxylate
CID 41273808
ethyl 5-[(6-methoxypyridine-3-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 134015968
4-(4-acetyl-2-methoxyphenoxy)-N-(4-amino-3,5-dichlorophenyl)butanamide
CID 55789835
ethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55758341
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
4-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-N-propylbenzamide
CID 55894328
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 4-[4-(2-methoxyphenoxy)butanoylamino]benzoate
CID 19180961

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-3-methylthiophene-2-carboxylate (CID 55755833) is ethyl 5-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CCCOc2ccc(C(C)=O)cc2OC)cc1C.
What is the InChIKey of ethyl 5-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-3-methylthiophene-2-carboxylate?
The InChIKey is NQPNEPCIIXWQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-5-27-21(25)20-13(2)11-19(29-20)22-18(24)7-6-10-28-16-9-8-15(14(3)23)12-17(16)26-4/h8-9,11-12H,5-7,10H2,1-4H3,(H,22,24).
What are the key properties of ethyl 5-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-3-methylthiophene-2-carboxylate?
ethyl 5-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-3-methylthiophene-2-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 55755833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).