ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate

C23H21NO4S — CID 1376783

IUPACethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc(C(C)=O)c1C
InChIInChI=1S/C23H21NO4S/c1-4-28-23(27)19-14(2)20(15(3)25)29-22(19)24-21(26)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3,(H,24,26)
InChIKeyWYXYBDSYXVZHFS-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.36
Rot. Bonds6

About ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate

ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate (PubChem CID 1376783) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
PubChem CID1376783
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Nameethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc(C(C)=O)c1C
InChIInChI=1S/C23H21NO4S/c1-4-28-23(27)19-14(2)20(15(3)25)29-22(19)24-21(26)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3,(H,24,26)
InChIKeyWYXYBDSYXVZHFS-UHFFFAOYSA-N
XLogP5.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
CID 1118697
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 2-benzamido-5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 994187
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 4-methyl-2-[(4-methylbenzoyl)amino]-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061547
ethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 19473350
ethyl 2-benzamido-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061853
ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 1221975
ethyl 5-acetyl-2-[(5-bromothiophene-2-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 2971519
ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate
CID 833795
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate (CID 1376783) is ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is WYXYBDSYXVZHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-4-28-23(27)19-14(2)20(15(3)25)29-22(19)24-21(26)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3,(H,24,26).
What are the key properties of ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1376783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).