ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate

C17H17NO4S — CID 833795

IUPACethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc(C(C)=O)c1-c1ccccc1
InChIInChI=1S/C17H17NO4S/c1-4-22-17(21)14-13(12-8-6-5-7-9-12)15(10(2)19)23-16(14)18-11(3)20/h5-9H,4H2,1-3H3,(H,18,20)
InChIKeyXODYUEQCPTUAHF-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.75
Rot. Bonds5

About ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate

ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate (PubChem CID 833795) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate
PubChem CID833795
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Nameethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc(C(C)=O)c1-c1ccccc1
InChIInChI=1S/C17H17NO4S/c1-4-22-17(21)14-13(12-8-6-5-7-9-12)15(10(2)19)23-16(14)18-11(3)20/h5-9H,4H2,1-3H3,(H,18,20)
InChIKeyXODYUEQCPTUAHF-UHFFFAOYSA-N
XLogP3.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
CID 1118697
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1376783
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
diethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylthiophene-2,4-dicarboxylate
CID 126119034
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid
CID 2921723
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650907
2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate
CID 64891834

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate (CID 833795) is ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc(C(C)=O)c1-c1ccccc1.
What is the InChIKey of ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate?
The InChIKey is XODYUEQCPTUAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-4-22-17(21)14-13(12-8-6-5-7-9-12)15(10(2)19)23-16(14)18-11(3)20/h5-9H,4H2,1-3H3,(H,18,20).
What are the key properties of ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate?
ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate has a molecular weight of 331.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 833795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).