ethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C32H32N2O5S — CID 7905662

IUPACethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1ccc(O[C@H](C)C(=O)Nc2ccc(CC)cc2)cc1
InChIInChI=1S/C32H32N2O5S/c1-5-22-9-15-25(16-10-22)33-29(35)21(4)39-26-17-13-24(14-18-26)30(36)34-31-28(32(37)38-6-2)27(19-40-31)23-11-7-20(3)8-12-23/h7-19,21H,5-6H2,1-4H3,(H,33,35)(H,34,36)/t21-/m1/s1
InChIKeyJDXKDDGDKNZHCA-OAQYLSRUSA-N
MW556.68 g/mol
LogP7.12
Rot. Bonds10

About ethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 7905662) has the molecular formula C32H32N2O5S and a molecular weight of 556.68 g/mol. Its IUPAC name is ethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID7905662
Molecular FormulaC32H32N2O5S
Molecular Weight556.68 g/mol
Exact Mass556.20
IUPAC Nameethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1ccc(O[C@H](C)C(=O)Nc2ccc(CC)cc2)cc1
InChIInChI=1S/C32H32N2O5S/c1-5-22-9-15-25(16-10-22)33-29(35)21(4)39-26-17-13-24(14-18-26)30(36)34-31-28(32(37)38-6-2)27(19-40-31)23-11-7-20(3)8-12-23/h7-19,21H,5-6H2,1-4H3,(H,33,35)(H,34,36)/t21-/m1/s1
InChIKeyJDXKDDGDKNZHCA-OAQYLSRUSA-N
XLogP7.12
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 5045008
ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1193810
ethyl 2-acetamido-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 735051
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427
ethyl 2-[2-(3-methoxyphenoxy)propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3253574
methyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate
CID 19228631
methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
4-[1-(4-ethylanilino)-1-oxopropan-2-yl]oxy-N-(4-fluorophenyl)benzamide
CID 3691715
N-ethyl-4-[2-(4-ethylphenoxy)propanoylamino]benzamide
CID 17234371
ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7905644

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 7905662) is ethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1ccc(O[C@H](C)C(=O)Nc2ccc(CC)cc2)cc1.
What is the InChIKey of ethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is JDXKDDGDKNZHCA-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H32N2O5S/c1-5-22-9-15-25(16-10-22)33-29(35)21(4)39-26-17-13-24(14-18-26)30(36)34-31-28(32(37)38-6-2)27(19-40-31)23-11-7-20(3)8-12-23/h7-19,21H,5-6H2,1-4H3,(H,33,35)(H,34,36)/t21-/m1/s1.
What are the key properties of ethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 556.68 g/mol, XLogP of 7.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 7905662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).