ethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate

C28H33NO6S — CID 3611949

IUPACethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)C(C)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H33NO6S/c1-8-34-27(31)24-21(18-9-14-22(32-6)23(15-18)33-7)16-36-26(24)29-25(30)17(2)35-20-12-10-19(11-13-20)28(3,4)5/h9-17H,8H2,1-7H3,(H,29,30)
InChIKeyWHGHAPKJLLJVGN-UHFFFAOYSA-N
MW511.64 g/mol
LogP6.31
Rot. Bonds9

About ethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate

ethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (PubChem CID 3611949) has the molecular formula C28H33NO6S and a molecular weight of 511.64 g/mol. Its IUPAC name is ethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
PubChem CID3611949
Molecular FormulaC28H33NO6S
Molecular Weight511.64 g/mol
Exact Mass511.20
IUPAC Nameethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)C(C)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H33NO6S/c1-8-34-27(31)24-21(18-9-14-22(32-6)23(15-18)33-7)16-36-26(24)29-25(30)17(2)35-20-12-10-19(11-13-20)28(3,4)5/h9-17H,8H2,1-7H3,(H,29,30)
InChIKeyWHGHAPKJLLJVGN-UHFFFAOYSA-N
XLogP6.31
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1038260
ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3253574
ethyl 4-(3,4-dimethoxyphenyl)-2-(methylcarbamothioylamino)thiophene-3-carboxylate
CID 8654567
ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
CID 1295778
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4,6-dimethylpyridine-2-carbonyl)amino]thiophene-3-carboxylate
CID 19224458
ethyl 2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 5045008
ethyl 4-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221565
ethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 7905662
ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 4083443
ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 734061
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19184052
trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28698161

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (CID 3611949) is ethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)C(C)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
The InChIKey is WHGHAPKJLLJVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6S/c1-8-34-27(31)24-21(18-9-14-22(32-6)23(15-18)33-7)16-36-26(24)29-25(30)17(2)35-20-12-10-19(11-13-20)28(3,4)5/h9-17H,8H2,1-7H3,(H,29,30).
What are the key properties of ethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate has a molecular weight of 511.64 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-tert-butylphenoxy)propanoylamino]-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 3611949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).