4-[(5-fluoro-2-pyridinyl)methoxy]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride

C22H19ClFN3O2S — CID 90198680

IUPAC4-[(5-fluoro-2-pyridinyl)methoxy]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2sc3c(c2c1)CNCC3
InChIInChI=1S/C22H18FN3O2S.ClH/c23-14-1-2-15(25-11-14)13-28-17-6-8-26(22(27)10-17)16-3-4-20-18(9-16)19-12-24-7-5-21(19)29-20;/h1-4,6,8-11,24H,5,7,12-13H2;1H
InChIKeyADOULCVSYOXMPT-UHFFFAOYSA-N
MW443.93 g/mol
LogP4.23
Rot. Bonds4

About 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride

4-[(5-fluoro-2-pyridinyl)methoxy]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride (PubChem CID 90198680) has the molecular formula C22H19ClFN3O2S and a molecular weight of 443.93 g/mol. Its IUPAC name is 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[(5-fluoro-2-pyridinyl)methoxy]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride
PubChem CID90198680
Molecular FormulaC22H19ClFN3O2S
Molecular Weight443.93 g/mol
Exact Mass443.09
IUPAC Name4-[(5-fluoro-2-pyridinyl)methoxy]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2sc3c(c2c1)CNCC3
InChIInChI=1S/C22H18FN3O2S.ClH/c23-14-1-2-15(25-11-14)13-28-17-6-8-26(22(27)10-17)16-3-4-20-18(9-16)19-12-24-7-5-21(19)29-20;/h1-4,6,8-11,24H,5,7,12-13H2;1H
InChIKeyADOULCVSYOXMPT-UHFFFAOYSA-N
XLogP4.23
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride?
The IUPAC name of 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride (CID 90198680) is 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride.
What is the SMILES notation for 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride?
The canonical SMILES for 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride is Cl.O=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2sc3c(c2c1)CNCC3.
What is the InChIKey of 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride?
The InChIKey is ADOULCVSYOXMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S.ClH/c23-14-1-2-15(25-11-14)13-28-17-6-8-26(22(27)10-17)16-3-4-20-18(9-16)19-12-24-7-5-21(19)29-20;/h1-4,6,8-11,24H,5,7,12-13H2;1H.
What are the key properties of 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride?
4-[(5-fluoro-2-pyridinyl)methoxy]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride has a molecular weight of 443.93 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride is sourced from PubChem (CID 90198680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).