6-fluoro-2-(imidazol-1-ylmethyl)-2-prop-2-enyl-1-benzothiophen-3-one

C15H13FN2OS — CID 70351365

IUPAC6-fluoro-2-(imidazol-1-ylmethyl)-2-prop-2-enyl-1-benzothiophen-3-one
SMILESC=CCC1(Cn2ccnc2)Sc2cc(F)ccc2C1=O
InChIInChI=1S/C15H13FN2OS/c1-2-5-15(9-18-7-6-17-10-18)14(19)12-4-3-11(16)8-13(12)20-15/h2-4,6-8,10H,1,5,9H2
InChIKeyLENDCACFSXTQNK-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.33
Rot. Bonds4

About 6-fluoro-2-(imidazol-1-ylmethyl)-2-prop-2-enyl-1-benzothiophen-3-one

6-fluoro-2-(imidazol-1-ylmethyl)-2-prop-2-enyl-1-benzothiophen-3-one (PubChem CID 70351365) has the molecular formula C15H13FN2OS and a molecular weight of 288.35 g/mol. Its IUPAC name is 6-fluoro-2-(imidazol-1-ylmethyl)-2-prop-2-enyl-1-benzothiophen-3-one.

Molecular Properties

Compound Name6-fluoro-2-(imidazol-1-ylmethyl)-2-prop-2-enyl-1-benzothiophen-3-one
PubChem CID70351365
Molecular FormulaC15H13FN2OS
Molecular Weight288.35 g/mol
Exact Mass288.07
IUPAC Name6-fluoro-2-(imidazol-1-ylmethyl)-2-prop-2-enyl-1-benzothiophen-3-one
SMILESC=CCC1(Cn2ccnc2)Sc2cc(F)ccc2C1=O
InChIInChI=1S/C15H13FN2OS/c1-2-5-15(9-18-7-6-17-10-18)14(19)12-4-3-11(16)8-13(12)20-15/h2-4,6-8,10H,1,5,9H2
InChIKeyLENDCACFSXTQNK-UHFFFAOYSA-N
XLogP3.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Imidazol-1-ylmethylthioxanthen-9-one
CID 46867543
1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethan-1-one
CID 5151279
8-Imidazol-1-yl-1-phenyl-octan-1-one
CID 12870387
{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}[4-(methylthio)phenyl]methanone
CID 16190075
1-(4-fluorophenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 684921
3-(1H-imidazol-1-yl)-1-phenylpropan-1-one
CID 13457361
Acetophenone, 2-(1-imidazolyl)-4'-(methylthio)-
CID 52762
Acetophenone, 4'-(ethylthio)-2-(1-imidazolyl)-
CID 52763
Acetophenone, 2-(1-imidazolyl)-4'-(propylthio)-
CID 52764
Acetophenone, 2-(1-imidazolyl)-4'-(isopropylthio)-
CID 52765
Acetophenone, 4'-(butylthio)-2-(1-imidazolyl)-
CID 52766
Acetophenone, 2-(1-imidazolyl)-4'-(isopentylthio)-
CID 52767

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(imidazol-1-ylmethyl)-2-prop-2-enyl-1-benzothiophen-3-one?
The IUPAC name of 6-fluoro-2-(imidazol-1-ylmethyl)-2-prop-2-enyl-1-benzothiophen-3-one (CID 70351365) is 6-fluoro-2-(imidazol-1-ylmethyl)-2-prop-2-enyl-1-benzothiophen-3-one.
What is the SMILES notation for 6-fluoro-2-(imidazol-1-ylmethyl)-2-prop-2-enyl-1-benzothiophen-3-one?
The canonical SMILES for 6-fluoro-2-(imidazol-1-ylmethyl)-2-prop-2-enyl-1-benzothiophen-3-one is C=CCC1(Cn2ccnc2)Sc2cc(F)ccc2C1=O.
What is the InChIKey of 6-fluoro-2-(imidazol-1-ylmethyl)-2-prop-2-enyl-1-benzothiophen-3-one?
The InChIKey is LENDCACFSXTQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2OS/c1-2-5-15(9-18-7-6-17-10-18)14(19)12-4-3-11(16)8-13(12)20-15/h2-4,6-8,10H,1,5,9H2.
What are the key properties of 6-fluoro-2-(imidazol-1-ylmethyl)-2-prop-2-enyl-1-benzothiophen-3-one?
6-fluoro-2-(imidazol-1-ylmethyl)-2-prop-2-enyl-1-benzothiophen-3-one has a molecular weight of 288.35 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(imidazol-1-ylmethyl)-2-prop-2-enyl-1-benzothiophen-3-one is sourced from PubChem (CID 70351365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).