ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate

C26H29NO3S — CID 19221557

IUPACethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCc2ccc(C(C)C)cc2)sc(C)c1-c1ccccc1
InChIInChI=1S/C26H29NO3S/c1-5-30-26(29)24-23(21-9-7-6-8-10-21)18(4)31-25(24)27-22(28)16-13-19-11-14-20(15-12-19)17(2)3/h6-12,14-15,17H,5,13,16H2,1-4H3,(H,27,28)
InChIKeyNQLZOYPHUGBMMF-UHFFFAOYSA-N
MW435.59 g/mol
LogP6.59
Rot. Bonds8

About ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate

ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate (PubChem CID 19221557) has the molecular formula C26H29NO3S and a molecular weight of 435.59 g/mol. Its IUPAC name is ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
PubChem CID19221557
Molecular FormulaC26H29NO3S
Molecular Weight435.59 g/mol
Exact Mass435.19
IUPAC Nameethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCc2ccc(C(C)C)cc2)sc(C)c1-c1ccccc1
InChIInChI=1S/C26H29NO3S/c1-5-30-26(29)24-23(21-9-7-6-8-10-21)18(4)31-25(24)27-22(28)16-13-19-11-14-20(15-12-19)17(2)3/h6-12,14-15,17H,5,13,16H2,1-4H3,(H,27,28)
InChIKeyNQLZOYPHUGBMMF-UHFFFAOYSA-N
XLogP6.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
ethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 97095603
ethyl 2-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 71905513
methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 19210507
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
2-[4-(4-chlorophenyl)butanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55774775
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
ethyl 2-(3-phenylpropanoylamino)-5-propan-2-ylthiophene-3-carboxylate
CID 24720095
ethyl 6-tert-butyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19221573

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate (CID 19221557) is ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCc2ccc(C(C)C)cc2)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate?
The InChIKey is NQLZOYPHUGBMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3S/c1-5-30-26(29)24-23(21-9-7-6-8-10-21)18(4)31-25(24)27-22(28)16-13-19-11-14-20(15-12-19)17(2)3/h6-12,14-15,17H,5,13,16H2,1-4H3,(H,27,28).
What are the key properties of ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate?
ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate has a molecular weight of 435.59 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19221557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).