methyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate

C26H29NO4S — CID 19199946

IUPACmethyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate
SMILESCCc1ccc(-c2csc(NC(=O)CCCOc3ccc(C)cc3C)c2C(=O)OC)cc1
InChIInChI=1S/C26H29NO4S/c1-5-19-9-11-20(12-10-19)21-16-32-25(24(21)26(29)30-4)27-23(28)7-6-14-31-22-13-8-17(2)15-18(22)3/h8-13,15-16H,5-7,14H2,1-4H3,(H,27,28)
InChIKeyAAPYFFYIIVMKCB-UHFFFAOYSA-N
MW451.59 g/mol
LogP6.18
Rot. Bonds9

About methyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate

methyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate (PubChem CID 19199946) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is methyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate
PubChem CID19199946
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Namemethyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate
SMILESCCc1ccc(-c2csc(NC(=O)CCCOc3ccc(C)cc3C)c2C(=O)OC)cc1
InChIInChI=1S/C26H29NO4S/c1-5-19-9-11-20(12-10-19)21-16-32-25(24(21)26(29)30-4)27-23(28)7-6-14-31-22-13-8-17(2)15-18(22)3/h8-13,15-16H,5-7,14H2,1-4H3,(H,27,28)
InChIKeyAAPYFFYIIVMKCB-UHFFFAOYSA-N
XLogP6.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 4-(4-ethylphenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 19199677
methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 2241912
methyl 4-(4-bromophenyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 2241885
methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199669
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 2241891
methyl 2-[4-(4-ethylphenoxy)butanoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19228201
5-[[4-(2,4-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 17378873
ethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19203044
methyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241903
methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 5076598
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4556443
methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate (CID 19199946) is methyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate is CCc1ccc(-c2csc(NC(=O)CCCOc3ccc(C)cc3C)c2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
The InChIKey is AAPYFFYIIVMKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-5-19-9-11-20(12-10-19)21-16-32-25(24(21)26(29)30-4)27-23(28)7-6-14-31-22-13-8-17(2)15-18(22)3/h8-13,15-16H,5-7,14H2,1-4H3,(H,27,28).
What are the key properties of methyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate?
methyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,4-dimethylphenoxy)butanoylamino]-4-(4-ethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19199946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).