ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate

C29H25NO5S — CID 23848884

IUPACethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H25NO5S/c1-2-34-29(33)27-24(23-11-7-4-8-12-23)19-36-28(27)30-25(31)18-35-26(32)17-20-13-15-22(16-14-20)21-9-5-3-6-10-21/h3-16,19H,2,17-18H2,1H3,(H,30,31)
InChIKeyYHMGXPHWTHOBAS-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.98
Rot. Bonds9

About ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate

ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 23848884) has the molecular formula C29H25NO5S and a molecular weight of 499.59 g/mol. Its IUPAC name is ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID23848884
Molecular FormulaC29H25NO5S
Molecular Weight499.59 g/mol
Exact Mass499.15
IUPAC Nameethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H25NO5S/c1-2-34-29(33)27-24(23-11-7-4-8-12-23)19-36-28(27)30-25(31)18-35-26(32)17-20-13-15-22(16-14-20)21-9-5-3-6-10-21/h3-16,19H,2,17-18H2,1H3,(H,30,31)
InChIKeyYHMGXPHWTHOBAS-UHFFFAOYSA-N
XLogP5.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.98
H-Bond Donors ≤ 51
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-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8709597
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 2-[[2-[2-(4-cyanophenoxy)acetyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 23732804
ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 18275006
2-O-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508578
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693073
ethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693094
ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5096008
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 2-acetamido-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 735051
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8826819

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate (CID 23848884) is ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is YHMGXPHWTHOBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO5S/c1-2-34-29(33)27-24(23-11-7-4-8-12-23)19-36-28(27)30-25(31)18-35-26(32)17-20-13-15-22(16-14-20)21-9-5-3-6-10-21/h3-16,19H,2,17-18H2,1H3,(H,30,31).
What are the key properties of ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 23848884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).