2-(N-ethyl-2-methylanilino)-4-(2-fluorophenyl)thiophene-3-carbonitrile

C20H17FN2S — CID 126539632

IUPAC2-(N-ethyl-2-methylanilino)-4-(2-fluorophenyl)thiophene-3-carbonitrile
SMILESCCN(c1ccccc1C)c1scc(-c2ccccc2F)c1C#N
InChIInChI=1S/C20H17FN2S/c1-3-23(19-11-7-4-8-14(19)2)20-16(12-22)17(13-24-20)15-9-5-6-10-18(15)21/h4-11,13H,3H2,1-2H3
InChIKeyRLAXALCSBOUMRH-UHFFFAOYSA-N
MW336.44 g/mol
LogP5.89
Rot. Bonds4

About 2-(N-ethyl-2-methylanilino)-4-(2-fluorophenyl)thiophene-3-carbonitrile

2-(N-ethyl-2-methylanilino)-4-(2-fluorophenyl)thiophene-3-carbonitrile (PubChem CID 126539632) has the molecular formula C20H17FN2S and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-(N-ethyl-2-methylanilino)-4-(2-fluorophenyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(N-ethyl-2-methylanilino)-4-(2-fluorophenyl)thiophene-3-carbonitrile
PubChem CID126539632
Molecular FormulaC20H17FN2S
Molecular Weight336.44 g/mol
Exact Mass336.11
IUPAC Name2-(N-ethyl-2-methylanilino)-4-(2-fluorophenyl)thiophene-3-carbonitrile
SMILESCCN(c1ccccc1C)c1scc(-c2ccccc2F)c1C#N
InChIInChI=1S/C20H17FN2S/c1-3-23(19-11-7-4-8-14(19)2)20-16(12-22)17(13-24-20)15-9-5-6-10-18(15)21/h4-11,13H,3H2,1-2H3
InChIKeyRLAXALCSBOUMRH-UHFFFAOYSA-N
XLogP5.89
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-2-methylanilino)-4-(2-fluorophenyl)thiophene-3-carbonitrile?
The IUPAC name of 2-(N-ethyl-2-methylanilino)-4-(2-fluorophenyl)thiophene-3-carbonitrile (CID 126539632) is 2-(N-ethyl-2-methylanilino)-4-(2-fluorophenyl)thiophene-3-carbonitrile.
What is the SMILES notation for 2-(N-ethyl-2-methylanilino)-4-(2-fluorophenyl)thiophene-3-carbonitrile?
The canonical SMILES for 2-(N-ethyl-2-methylanilino)-4-(2-fluorophenyl)thiophene-3-carbonitrile is CCN(c1ccccc1C)c1scc(-c2ccccc2F)c1C#N.
What is the InChIKey of 2-(N-ethyl-2-methylanilino)-4-(2-fluorophenyl)thiophene-3-carbonitrile?
The InChIKey is RLAXALCSBOUMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2S/c1-3-23(19-11-7-4-8-14(19)2)20-16(12-22)17(13-24-20)15-9-5-6-10-18(15)21/h4-11,13H,3H2,1-2H3.
What are the key properties of 2-(N-ethyl-2-methylanilino)-4-(2-fluorophenyl)thiophene-3-carbonitrile?
2-(N-ethyl-2-methylanilino)-4-(2-fluorophenyl)thiophene-3-carbonitrile has a molecular weight of 336.44 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-2-methylanilino)-4-(2-fluorophenyl)thiophene-3-carbonitrile is sourced from PubChem (CID 126539632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).