ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate

C28H33NO5S — CID 19236953

IUPACethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCCCOc1ccc(CCC(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)cc1OCC
InChIInChI=1S/C28H33NO5S/c1-4-7-17-34-23-15-13-20(18-24(23)32-5-2)14-16-25(30)29-27-26(28(31)33-6-3)22(19-35-27)21-11-9-8-10-12-21/h8-13,15,18-19H,4-7,14,16-17H2,1-3H3,(H,29,30)
InChIKeyJTGFVXMOVWRBEY-UHFFFAOYSA-N
MW495.64 g/mol
LogP6.74
Rot. Bonds13

About ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate

ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate (PubChem CID 19236953) has the molecular formula C28H33NO5S and a molecular weight of 495.64 g/mol. Its IUPAC name is ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate
PubChem CID19236953
Molecular FormulaC28H33NO5S
Molecular Weight495.64 g/mol
Exact Mass495.21
IUPAC Nameethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCCCOc1ccc(CCC(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)cc1OCC
InChIInChI=1S/C28H33NO5S/c1-4-7-17-34-23-15-13-20(18-24(23)32-5-2)14-16-25(30)29-27-26(28(31)33-6-3)22(19-35-27)21-11-9-8-10-12-21/h8-13,15,18-19H,4-7,14,16-17H2,1-3H3,(H,29,30)
InChIKeyJTGFVXMOVWRBEY-UHFFFAOYSA-N
XLogP6.74
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

diethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19236940
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 2-[3-(3-chlorophenyl)propanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2072800
ethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19203044
ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19236939
ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate
CID 19205961
ethyl 2-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 2071409
ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 19236852
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 19174430
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19236849
ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5096008

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate (CID 19236953) is ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate is CCCCOc1ccc(CCC(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)cc1OCC.
What is the InChIKey of ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate?
The InChIKey is JTGFVXMOVWRBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5S/c1-4-7-17-34-23-15-13-20(18-24(23)32-5-2)14-16-25(30)29-27-26(28(31)33-6-3)22(19-35-27)21-11-9-8-10-12-21/h8-13,15,18-19H,4-7,14,16-17H2,1-3H3,(H,29,30).
What are the key properties of ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate has a molecular weight of 495.64 g/mol, XLogP of 6.74, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19236953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).