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

C16H16ClN3O2S — CID 135856896

IUPAC8-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCC(O)CC2)nc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C16H16ClN3O2S/c17-9-1-2-12-11(7-9)14-15(23-12)16(22)19-13(18-14)8-20-5-3-10(21)4-6-20/h1-2,7,10,21H,3-6,8H2,(H,18,19,22)
InChIKeyOXVJMSLQZGSFME-UHFFFAOYSA-N
MW349.84 g/mol
LogP2.75
Rot. Bonds2

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

8-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135856896) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is 8-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135856896
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name8-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCC(O)CC2)nc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C16H16ClN3O2S/c17-9-1-2-12-11(7-9)14-15(23-12)16(22)19-13(18-14)8-20-5-3-10(21)4-6-20/h1-2,7,10,21H,3-6,8H2,(H,18,19,22)
InChIKeyOXVJMSLQZGSFME-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

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

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Related Compounds

Benzothienopyrimidinone deriv., 14d
CID 135927921
Benzothienopyrimidinone deriv., 20b
CID 135927973
8-Chloro-2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 135566503
Benzothienopyrimidinone deriv., 6a
CID 135856854
Benzothienopyrimidinone deriv., 6b
CID 135856859
Benzothienopyrimidinone deriv., 6d
CID 135856860
Benzothienopyrimidinone deriv., 6l
CID 135856881
Benzothienopyrimidinone deriv., 6i
CID 135856912
Benzothienopyrimidinone deriv., 6j
CID 135856913
Benzothienopyrimidinone deriv., 6k
CID 135856921
Benzothienopyrimidinone deriv., 6g
CID 135927907
Benzothienopyrimidinone deriv., 6c
CID 135927919

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135856896) is 8-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(CN2CCC(O)CC2)nc2c1sc1ccc(Cl)cc12.
What is the InChIKey of 8-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is OXVJMSLQZGSFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c17-9-1-2-12-11(7-9)14-15(23-12)16(22)19-13(18-14)8-20-5-3-10(21)4-6-20/h1-2,7,10,21H,3-6,8H2,(H,18,19,22).
What are the key properties of 8-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-chloro-2-[(4-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-[(4-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135856896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).