2-(N-ethylanilino)-4-(2-fluorocyclohexa-2,4-dien-1-yl)-5-methylthiophene-3-carbonitrile

C20H19FN2S — CID 126539277

IUPAC2-(N-ethylanilino)-4-(2-fluorocyclohexa-2,4-dien-1-yl)-5-methylthiophene-3-carbonitrile
SMILESCCN(c1ccccc1)c1sc(C)c(C2CC=CC=C2F)c1C#N
InChIInChI=1S/C20H19FN2S/c1-3-23(15-9-5-4-6-10-15)20-17(13-22)19(14(2)24-20)16-11-7-8-12-18(16)21/h4-10,12,16H,3,11H2,1-2H3
InChIKeyRDRXBDDDHLWSJD-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.98
Rot. Bonds4

About 2-(N-ethylanilino)-4-(2-fluorocyclohexa-2,4-dien-1-yl)-5-methylthiophene-3-carbonitrile

2-(N-ethylanilino)-4-(2-fluorocyclohexa-2,4-dien-1-yl)-5-methylthiophene-3-carbonitrile (PubChem CID 126539277) has the molecular formula C20H19FN2S and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-(N-ethylanilino)-4-(2-fluorocyclohexa-2,4-dien-1-yl)-5-methylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(N-ethylanilino)-4-(2-fluorocyclohexa-2,4-dien-1-yl)-5-methylthiophene-3-carbonitrile
PubChem CID126539277
Molecular FormulaC20H19FN2S
Molecular Weight338.45 g/mol
Exact Mass338.13
IUPAC Name2-(N-ethylanilino)-4-(2-fluorocyclohexa-2,4-dien-1-yl)-5-methylthiophene-3-carbonitrile
SMILESCCN(c1ccccc1)c1sc(C)c(C2CC=CC=C2F)c1C#N
InChIInChI=1S/C20H19FN2S/c1-3-23(15-9-5-4-6-10-15)20-17(13-22)19(14(2)24-20)16-11-7-8-12-18(16)21/h4-10,12,16H,3,11H2,1-2H3
InChIKeyRDRXBDDDHLWSJD-UHFFFAOYSA-N
XLogP5.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(N-ethylanilino)-4-(2-fluorocyclohexa-2,4-dien-1-yl)-5-methylthiophene-3-carbonitrile?
The IUPAC name of 2-(N-ethylanilino)-4-(2-fluorocyclohexa-2,4-dien-1-yl)-5-methylthiophene-3-carbonitrile (CID 126539277) is 2-(N-ethylanilino)-4-(2-fluorocyclohexa-2,4-dien-1-yl)-5-methylthiophene-3-carbonitrile.
What is the SMILES notation for 2-(N-ethylanilino)-4-(2-fluorocyclohexa-2,4-dien-1-yl)-5-methylthiophene-3-carbonitrile?
The canonical SMILES for 2-(N-ethylanilino)-4-(2-fluorocyclohexa-2,4-dien-1-yl)-5-methylthiophene-3-carbonitrile is CCN(c1ccccc1)c1sc(C)c(C2CC=CC=C2F)c1C#N.
What is the InChIKey of 2-(N-ethylanilino)-4-(2-fluorocyclohexa-2,4-dien-1-yl)-5-methylthiophene-3-carbonitrile?
The InChIKey is RDRXBDDDHLWSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2S/c1-3-23(15-9-5-4-6-10-15)20-17(13-22)19(14(2)24-20)16-11-7-8-12-18(16)21/h4-10,12,16H,3,11H2,1-2H3.
What are the key properties of 2-(N-ethylanilino)-4-(2-fluorocyclohexa-2,4-dien-1-yl)-5-methylthiophene-3-carbonitrile?
2-(N-ethylanilino)-4-(2-fluorocyclohexa-2,4-dien-1-yl)-5-methylthiophene-3-carbonitrile has a molecular weight of 338.45 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethylanilino)-4-(2-fluorocyclohexa-2,4-dien-1-yl)-5-methylthiophene-3-carbonitrile is sourced from PubChem (CID 126539277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).