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Ketotifen

C19H19NOS — CID 3827

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIInChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
InChIKeyZCVMWBYGMWKGHF-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.01
Rot. Bonds

About Ketotifen

Ketotifen (PubChem CID 3827) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.

Molecular Properties

Compound NameKetotifen
PubChem CID3827
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIInChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
InChIKeyZCVMWBYGMWKGHF-UHFFFAOYSA-N
XLogP4.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Pizotifen
CID 27400
Ketotifen Fumarate
CID 5282408
N-Desmethylketotifen Hydrogen Fumarate
CID 45489140
3,4-dihydro-1H-isoquinolin-2-yl-(3-methylthiophen-2-yl)methanone
CID 24820072
1-Butanone, 4-(3-azaspiro(5.5)undec-3-yl)-1-(2-thienyl)-
CID 14673
1-Butanone, 1-benzo(b)thien-3-yl-4-(diethylamino)-, hydrobromide
CID 3046050
1-Butanone, 1-benzo(b)thien-3-yl-4-(dipropylamino)-, hydrobromide
CID 3046053

Frequently Asked Questions

What is the IUPAC name of Ketotifen?
The IUPAC name of Ketotifen (CID 3827) is 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.
What is the SMILES notation for Ketotifen?
The canonical SMILES for Ketotifen is CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.
What is the InChIKey of Ketotifen?
The InChIKey is ZCVMWBYGMWKGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3.
What are the key properties of Ketotifen?
Ketotifen has a molecular weight of 309.43 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ketotifen is sourced from PubChem (CID 3827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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