8-chloro-2-[(3-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C16H16ClN3O2S — CID 135927907

IUPAC8-chloro-2-[(3-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCCC(O)C2)nc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C16H16ClN3O2S/c17-9-3-4-12-11(6-9)14-15(23-12)16(22)19-13(18-14)8-20-5-1-2-10(21)7-20/h3-4,6,10,21H,1-2,5,7-8H2,(H,18,19,22)
InChIKeySAVHQKIDKMSOHS-UHFFFAOYSA-N
MW349.84 g/mol
LogP2.75
Rot. Bonds2

About 8-chloro-2-[(3-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

8-chloro-2-[(3-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927907) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is 8-chloro-2-[(3-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-2-[(3-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927907
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name8-chloro-2-[(3-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCCC(O)C2)nc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C16H16ClN3O2S/c17-9-3-4-12-11(6-9)14-15(23-12)16(22)19-13(18-14)8-20-5-1-2-10(21)7-20/h3-4,6,10,21H,1-2,5,7-8H2,(H,18,19,22)
InChIKeySAVHQKIDKMSOHS-UHFFFAOYSA-N
XLogP2.75
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(3-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-2-[(3-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927907) is 8-chloro-2-[(3-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-2-[(3-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-2-[(3-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(CN2CCCC(O)C2)nc2c1sc1ccc(Cl)cc12.
What is the InChIKey of 8-chloro-2-[(3-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is SAVHQKIDKMSOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c17-9-3-4-12-11(6-9)14-15(23-12)16(22)19-13(18-14)8-20-5-1-2-10(21)7-20/h3-4,6,10,21H,1-2,5,7-8H2,(H,18,19,22).
What are the key properties of 8-chloro-2-[(3-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-chloro-2-[(3-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 349.84 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(3-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).