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

C22H19NO4S — CID 1118697

IUPACethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2)sc(C(C)=O)c1-c1ccccc1
InChIInChI=1S/C22H19NO4S/c1-3-27-22(26)18-17(15-10-6-4-7-11-15)19(14(2)24)28-21(18)23-20(25)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3,(H,23,25)
InChIKeyXRKXBOVEHVOALI-UHFFFAOYSA-N
MW393.46 g/mol
LogP5.05
Rot. Bonds6

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

ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate (PubChem CID 1118697) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
PubChem CID1118697
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Nameethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2)sc(C(C)=O)c1-c1ccccc1
InChIInChI=1S/C22H19NO4S/c1-3-27-22(26)18-17(15-10-6-4-7-11-15)19(14(2)24)28-21(18)23-20(25)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3,(H,23,25)
InChIKeyXRKXBOVEHVOALI-UHFFFAOYSA-N
XLogP5.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate
CID 833795
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1376783
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid
CID 2921723
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599
ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 4765795
ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2829818
ethyl 2-benzamido-4-benzyl-5-phenylthiophene-3-carboxylate
CID 3119760
ethyl 2-benzamido-5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 994187
ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2205035
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate (CID 1118697) is ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2)sc(C(C)=O)c1-c1ccccc1.
What is the InChIKey of ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate?
The InChIKey is XRKXBOVEHVOALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-3-27-22(26)18-17(15-10-6-4-7-11-15)19(14(2)24)28-21(18)23-20(25)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3,(H,23,25).
What are the key properties of ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate?
ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 1118697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).