5-[2-(5-fluoro-2-pyridinyl)ethyl]-2-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyridazin-3-one;hydrochloride

C22H20ClFN4OS — CID 76901868

IUPAC5-[2-(5-fluoro-2-pyridinyl)ethyl]-2-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyridazin-3-one;hydrochloride
SMILESCl.O=c1cc(CCc2ccc(F)cn2)cnn1-c1ccc2c3c(sc2c1)CNCC3
InChIInChI=1S/C22H19FN4OS.ClH/c23-15-2-4-16(25-12-15)3-1-14-9-22(28)27(26-11-14)17-5-6-18-19-7-8-24-13-21(19)29-20(18)10-17;/h2,4-6,9-12,24H,1,3,7-8,13H2;1H
InChIKeyRSQPULNEIIUNLD-UHFFFAOYSA-N
MW442.95 g/mol
LogP3.83
Rot. Bonds4

About 5-[2-(5-fluoro-2-pyridinyl)ethyl]-2-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyridazin-3-one;hydrochloride

5-[2-(5-fluoro-2-pyridinyl)ethyl]-2-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyridazin-3-one;hydrochloride (PubChem CID 76901868) has the molecular formula C22H20ClFN4OS and a molecular weight of 442.95 g/mol. Its IUPAC name is 5-[2-(5-fluoro-2-pyridinyl)ethyl]-2-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyridazin-3-one;hydrochloride.

Molecular Properties

Compound Name5-[2-(5-fluoro-2-pyridinyl)ethyl]-2-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyridazin-3-one;hydrochloride
PubChem CID76901868
Molecular FormulaC22H20ClFN4OS
Molecular Weight442.95 g/mol
Exact Mass442.10
IUPAC Name5-[2-(5-fluoro-2-pyridinyl)ethyl]-2-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyridazin-3-one;hydrochloride
SMILESCl.O=c1cc(CCc2ccc(F)cn2)cnn1-c1ccc2c3c(sc2c1)CNCC3
InChIInChI=1S/C22H19FN4OS.ClH/c23-15-2-4-16(25-12-15)3-1-14-9-22(28)27(26-11-14)17-5-6-18-19-7-8-24-13-21(19)29-20(18)10-17;/h2,4-6,9-12,24H,1,3,7-8,13H2;1H
InChIKeyRSQPULNEIIUNLD-UHFFFAOYSA-N
XLogP3.83
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-fluoro-2-pyridinyl)ethyl]-2-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyridazin-3-one;hydrochloride?
The IUPAC name of 5-[2-(5-fluoro-2-pyridinyl)ethyl]-2-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyridazin-3-one;hydrochloride (CID 76901868) is 5-[2-(5-fluoro-2-pyridinyl)ethyl]-2-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyridazin-3-one;hydrochloride.
What is the SMILES notation for 5-[2-(5-fluoro-2-pyridinyl)ethyl]-2-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyridazin-3-one;hydrochloride?
The canonical SMILES for 5-[2-(5-fluoro-2-pyridinyl)ethyl]-2-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyridazin-3-one;hydrochloride is Cl.O=c1cc(CCc2ccc(F)cn2)cnn1-c1ccc2c3c(sc2c1)CNCC3.
What is the InChIKey of 5-[2-(5-fluoro-2-pyridinyl)ethyl]-2-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyridazin-3-one;hydrochloride?
The InChIKey is RSQPULNEIIUNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS.ClH/c23-15-2-4-16(25-12-15)3-1-14-9-22(28)27(26-11-14)17-5-6-18-19-7-8-24-13-21(19)29-20(18)10-17;/h2,4-6,9-12,24H,1,3,7-8,13H2;1H.
What are the key properties of 5-[2-(5-fluoro-2-pyridinyl)ethyl]-2-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyridazin-3-one;hydrochloride?
5-[2-(5-fluoro-2-pyridinyl)ethyl]-2-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyridazin-3-one;hydrochloride has a molecular weight of 442.95 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-fluoro-2-pyridinyl)ethyl]-2-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyridazin-3-one;hydrochloride is sourced from PubChem (CID 76901868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).