8-chloro-2-(piperidin-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C16H16ClN3OS — CID 135856859

IUPAC8-chloro-2-(piperidin-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCCCC2)nc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C16H16ClN3OS/c17-10-4-5-12-11(8-10)14-15(22-12)16(21)19-13(18-14)9-20-6-2-1-3-7-20/h4-5,8H,1-3,6-7,9H2,(H,18,19,21)
InChIKeyDJOXKKRRSXGVNT-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.78
Rot. Bonds2

About 8-chloro-2-(piperidin-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

8-chloro-2-(piperidin-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135856859) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 8-chloro-2-(piperidin-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-2-(piperidin-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135856859
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name8-chloro-2-(piperidin-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCCCC2)nc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C16H16ClN3OS/c17-10-4-5-12-11(8-10)14-15(22-12)16(21)19-13(18-14)9-20-6-2-1-3-7-20/h4-5,8H,1-3,6-7,9H2,(H,18,19,21)
InChIKeyDJOXKKRRSXGVNT-UHFFFAOYSA-N
XLogP3.78
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(piperidin-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-2-(piperidin-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135856859) is 8-chloro-2-(piperidin-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-2-(piperidin-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-2-(piperidin-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(CN2CCCCC2)nc2c1sc1ccc(Cl)cc12.
What is the InChIKey of 8-chloro-2-(piperidin-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is DJOXKKRRSXGVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c17-10-4-5-12-11(8-10)14-15(22-12)16(21)19-13(18-14)9-20-6-2-1-3-7-20/h4-5,8H,1-3,6-7,9H2,(H,18,19,21).
What are the key properties of 8-chloro-2-(piperidin-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-chloro-2-(piperidin-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 333.84 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(piperidin-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135856859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).