4-(4-chlorophenyl)-2-(N-ethylanilino)thiophene-3-carbonitrile

C19H15ClN2S — CID 126539631

IUPAC4-(4-chlorophenyl)-2-(N-ethylanilino)thiophene-3-carbonitrile
SMILESCCN(c1ccccc1)c1scc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C19H15ClN2S/c1-2-22(16-6-4-3-5-7-16)19-17(12-21)18(13-23-19)14-8-10-15(20)11-9-14/h3-11,13H,2H2,1H3
InChIKeyYINRXLHBFQSFAX-UHFFFAOYSA-N
MW338.86 g/mol
LogP6.10
Rot. Bonds4

About 4-(4-chlorophenyl)-2-(N-ethylanilino)thiophene-3-carbonitrile

4-(4-chlorophenyl)-2-(N-ethylanilino)thiophene-3-carbonitrile (PubChem CID 126539631) has the molecular formula C19H15ClN2S and a molecular weight of 338.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(N-ethylanilino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(N-ethylanilino)thiophene-3-carbonitrile
PubChem CID126539631
Molecular FormulaC19H15ClN2S
Molecular Weight338.86 g/mol
Exact Mass338.06
IUPAC Name4-(4-chlorophenyl)-2-(N-ethylanilino)thiophene-3-carbonitrile
SMILESCCN(c1ccccc1)c1scc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C19H15ClN2S/c1-2-22(16-6-4-3-5-7-16)19-17(12-21)18(13-23-19)14-8-10-15(20)11-9-14/h3-11,13H,2H2,1H3
InChIKeyYINRXLHBFQSFAX-UHFFFAOYSA-N
XLogP6.10
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.86
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(N-ethylanilino)thiophene-3-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-(N-ethylanilino)thiophene-3-carbonitrile (CID 126539631) is 4-(4-chlorophenyl)-2-(N-ethylanilino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(N-ethylanilino)thiophene-3-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-(N-ethylanilino)thiophene-3-carbonitrile is CCN(c1ccccc1)c1scc(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 4-(4-chlorophenyl)-2-(N-ethylanilino)thiophene-3-carbonitrile?
The InChIKey is YINRXLHBFQSFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2S/c1-2-22(16-6-4-3-5-7-16)19-17(12-21)18(13-23-19)14-8-10-15(20)11-9-14/h3-11,13H,2H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-(N-ethylanilino)thiophene-3-carbonitrile?
4-(4-chlorophenyl)-2-(N-ethylanilino)thiophene-3-carbonitrile has a molecular weight of 338.86 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(N-ethylanilino)thiophene-3-carbonitrile is sourced from PubChem (CID 126539631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).