3-[2-[cyclobutylidene(hydroxy)methyl]-6-fluoro-1-benzothiophen-3-yl]-4-methylbenzonitrile

C21H16FNOS — CID 168911532

IUPAC3-[2-[cyclobutylidene(hydroxy)methyl]-6-fluoro-1-benzothiophen-3-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1c(C(O)=C2CCC2)sc2cc(F)ccc12
InChIInChI=1S/C21H16FNOS/c1-12-5-6-13(11-23)9-17(12)19-16-8-7-15(22)10-18(16)25-21(19)20(24)14-3-2-4-14/h5-10,24H,2-4H2,1H3
InChIKeyQVTAYDMUTSHWFH-UHFFFAOYSA-N
MW349.43 g/mol
LogP6.34
Rot. Bonds2

About 3-[2-[cyclobutylidene(hydroxy)methyl]-6-fluoro-1-benzothiophen-3-yl]-4-methylbenzonitrile

3-[2-[cyclobutylidene(hydroxy)methyl]-6-fluoro-1-benzothiophen-3-yl]-4-methylbenzonitrile (PubChem CID 168911532) has the molecular formula C21H16FNOS and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[2-[cyclobutylidene(hydroxy)methyl]-6-fluoro-1-benzothiophen-3-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-[cyclobutylidene(hydroxy)methyl]-6-fluoro-1-benzothiophen-3-yl]-4-methylbenzonitrile
PubChem CID168911532
Molecular FormulaC21H16FNOS
Molecular Weight349.43 g/mol
Exact Mass349.09
IUPAC Name3-[2-[cyclobutylidene(hydroxy)methyl]-6-fluoro-1-benzothiophen-3-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1c(C(O)=C2CCC2)sc2cc(F)ccc12
InChIInChI=1S/C21H16FNOS/c1-12-5-6-13(11-23)9-17(12)19-16-8-7-15(22)10-18(16)25-21(19)20(24)14-3-2-4-14/h5-10,24H,2-4H2,1H3
InChIKeyQVTAYDMUTSHWFH-UHFFFAOYSA-N
XLogP6.34
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclobutylidene(hydroxy)methyl]-6-fluoro-1-benzothiophen-3-yl]-4-methylbenzonitrile?
The IUPAC name of 3-[2-[cyclobutylidene(hydroxy)methyl]-6-fluoro-1-benzothiophen-3-yl]-4-methylbenzonitrile (CID 168911532) is 3-[2-[cyclobutylidene(hydroxy)methyl]-6-fluoro-1-benzothiophen-3-yl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[2-[cyclobutylidene(hydroxy)methyl]-6-fluoro-1-benzothiophen-3-yl]-4-methylbenzonitrile?
The canonical SMILES for 3-[2-[cyclobutylidene(hydroxy)methyl]-6-fluoro-1-benzothiophen-3-yl]-4-methylbenzonitrile is Cc1ccc(C#N)cc1-c1c(C(O)=C2CCC2)sc2cc(F)ccc12.
What is the InChIKey of 3-[2-[cyclobutylidene(hydroxy)methyl]-6-fluoro-1-benzothiophen-3-yl]-4-methylbenzonitrile?
The InChIKey is QVTAYDMUTSHWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNOS/c1-12-5-6-13(11-23)9-17(12)19-16-8-7-15(22)10-18(16)25-21(19)20(24)14-3-2-4-14/h5-10,24H,2-4H2,1H3.
What are the key properties of 3-[2-[cyclobutylidene(hydroxy)methyl]-6-fluoro-1-benzothiophen-3-yl]-4-methylbenzonitrile?
3-[2-[cyclobutylidene(hydroxy)methyl]-6-fluoro-1-benzothiophen-3-yl]-4-methylbenzonitrile has a molecular weight of 349.43 g/mol, XLogP of 6.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclobutylidene(hydroxy)methyl]-6-fluoro-1-benzothiophen-3-yl]-4-methylbenzonitrile is sourced from PubChem (CID 168911532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).