ethyl 2-[(4-cyanobenzoyl)amino]-5-phenylthiophene-3-carboxylate

C21H16N2O3S — CID 162671555

IUPACethyl 2-[(4-cyanobenzoyl)amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H16N2O3S/c1-2-26-21(25)17-12-18(15-6-4-3-5-7-15)27-20(17)23-19(24)16-10-8-14(13-22)9-11-16/h3-12H,2H2,1H3,(H,23,24)
InChIKeyPUYWNKHXPADLIL-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.72
Rot. Bonds5

About ethyl 2-[(4-cyanobenzoyl)amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[(4-cyanobenzoyl)amino]-5-phenylthiophene-3-carboxylate (PubChem CID 162671555) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is ethyl 2-[(4-cyanobenzoyl)amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-cyanobenzoyl)amino]-5-phenylthiophene-3-carboxylate
PubChem CID162671555
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Nameethyl 2-[(4-cyanobenzoyl)amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H16N2O3S/c1-2-26-21(25)17-12-18(15-6-4-3-5-7-15)27-20(17)23-19(24)16-10-8-14(13-22)9-11-16/h3-12H,2H2,1H3,(H,23,24)
InChIKeyPUYWNKHXPADLIL-UHFFFAOYSA-N
XLogP4.72
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-cyanobenzoyl)amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-cyanobenzoyl)amino]-5-phenylthiophene-3-carboxylate (CID 162671555) is ethyl 2-[(4-cyanobenzoyl)amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-cyanobenzoyl)amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-cyanobenzoyl)amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of ethyl 2-[(4-cyanobenzoyl)amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is PUYWNKHXPADLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-2-26-21(25)17-12-18(15-6-4-3-5-7-15)27-20(17)23-19(24)16-10-8-14(13-22)9-11-16/h3-12H,2H2,1H3,(H,23,24).
What are the key properties of ethyl 2-[(4-cyanobenzoyl)amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[(4-cyanobenzoyl)amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-cyanobenzoyl)amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 162671555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).