2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;hydrobromide

C19H20BrNOS — CID 25144537

IUPAC2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;hydrobromide
SMILESBr.CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIInChI=1S/C19H19NOS.BrH/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;1H
InChIKeyIHLIYRNMYHFOAW-UHFFFAOYSA-N
MW390.35 g/mol
LogP4.59
Rot. Bonds

About 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;hydrobromide

2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;hydrobromide (PubChem CID 25144537) has the molecular formula C19H20BrNOS and a molecular weight of 390.35 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;hydrobromide.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;hydrobromide
PubChem CID25144537
Molecular FormulaC19H20BrNOS
Molecular Weight390.35 g/mol
Exact Mass389.04
IUPAC Name2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;hydrobromide
SMILESBr.CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIInChI=1S/C19H19NOS.BrH/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;1H
InChIKeyIHLIYRNMYHFOAW-UHFFFAOYSA-N
XLogP4.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;hydrobromide?
The IUPAC name of 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;hydrobromide (CID 25144537) is 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;hydrobromide.
What is the SMILES notation for 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;hydrobromide?
The canonical SMILES for 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;hydrobromide is Br.CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.
What is the InChIKey of 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;hydrobromide?
The InChIKey is IHLIYRNMYHFOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS.BrH/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;1H.
What are the key properties of 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;hydrobromide?
2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;hydrobromide has a molecular weight of 390.35 g/mol, XLogP of 4.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;hydrobromide is sourced from PubChem (CID 25144537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).