2-[ethyl-[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-(2-fluorophenyl)thiophene-3-carbonitrile

C19H17FN2S — CID 145238202

IUPAC2-[ethyl-[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-(2-fluorophenyl)thiophene-3-carbonitrile
SMILESC=C/C=C\C(=C)N(CC)c1scc(-c2ccccc2F)c1C#N
InChIInChI=1S/C19H17FN2S/c1-4-6-9-14(3)22(5-2)19-16(12-21)17(13-23-19)15-10-7-8-11-18(15)20/h4,6-11,13H,1,3,5H2,2H3/b9-6-
InChIKeyMPJPWUXLJRGODX-TWGQIWQCSA-N
MW324.42 g/mol
LogP5.51
Rot. Bonds6

About 2-[ethyl-[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-(2-fluorophenyl)thiophene-3-carbonitrile

2-[ethyl-[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-(2-fluorophenyl)thiophene-3-carbonitrile (PubChem CID 145238202) has the molecular formula C19H17FN2S and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[ethyl-[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-(2-fluorophenyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[ethyl-[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-(2-fluorophenyl)thiophene-3-carbonitrile
PubChem CID145238202
Molecular FormulaC19H17FN2S
Molecular Weight324.42 g/mol
Exact Mass324.11
IUPAC Name2-[ethyl-[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-(2-fluorophenyl)thiophene-3-carbonitrile
SMILESC=C/C=C\C(=C)N(CC)c1scc(-c2ccccc2F)c1C#N
InChIInChI=1S/C19H17FN2S/c1-4-6-9-14(3)22(5-2)19-16(12-21)17(13-23-19)15-10-7-8-11-18(15)20/h4,6-11,13H,1,3,5H2,2H3/b9-6-
InChIKeyMPJPWUXLJRGODX-TWGQIWQCSA-N
XLogP5.51
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-(2-fluorophenyl)thiophene-3-carbonitrile?
The IUPAC name of 2-[ethyl-[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-(2-fluorophenyl)thiophene-3-carbonitrile (CID 145238202) is 2-[ethyl-[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-(2-fluorophenyl)thiophene-3-carbonitrile.
What is the SMILES notation for 2-[ethyl-[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-(2-fluorophenyl)thiophene-3-carbonitrile?
The canonical SMILES for 2-[ethyl-[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-(2-fluorophenyl)thiophene-3-carbonitrile is C=C/C=C\C(=C)N(CC)c1scc(-c2ccccc2F)c1C#N.
What is the InChIKey of 2-[ethyl-[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-(2-fluorophenyl)thiophene-3-carbonitrile?
The InChIKey is MPJPWUXLJRGODX-TWGQIWQCSA-N. The full InChI is InChI=1S/C19H17FN2S/c1-4-6-9-14(3)22(5-2)19-16(12-21)17(13-23-19)15-10-7-8-11-18(15)20/h4,6-11,13H,1,3,5H2,2H3/b9-6-.
What are the key properties of 2-[ethyl-[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-(2-fluorophenyl)thiophene-3-carbonitrile?
2-[ethyl-[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-(2-fluorophenyl)thiophene-3-carbonitrile has a molecular weight of 324.42 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(3Z)-hexa-1,3,5-trien-2-yl]amino]-4-(2-fluorophenyl)thiophene-3-carbonitrile is sourced from PubChem (CID 145238202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).