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

C15H15ClN4OS — CID 135927919

IUPAC8-chloro-2-(1,3-diazinan-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCCNC2)nc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C15H15ClN4OS/c16-9-2-3-11-10(6-9)13-14(22-11)15(21)19-12(18-13)7-20-5-1-4-17-8-20/h2-3,6,17H,1,4-5,7-8H2,(H,18,19,21)
InChIKeyMDBOHSQFSGLDSX-UHFFFAOYSA-N
MW334.83 g/mol
LogP2.54
Rot. Bonds2

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

8-chloro-2-(1,3-diazinan-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927919) has the molecular formula C15H15ClN4OS and a molecular weight of 334.83 g/mol. Its IUPAC name is 8-chloro-2-(1,3-diazinan-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-2-(1,3-diazinan-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927919
Molecular FormulaC15H15ClN4OS
Molecular Weight334.83 g/mol
Exact Mass334.07
IUPAC Name8-chloro-2-(1,3-diazinan-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCCNC2)nc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C15H15ClN4OS/c16-9-2-3-11-10(6-9)13-14(22-11)15(21)19-12(18-13)7-20-5-1-4-17-8-20/h2-3,6,17H,1,4-5,7-8H2,(H,18,19,21)
InChIKeyMDBOHSQFSGLDSX-UHFFFAOYSA-N
XLogP2.54
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(1,3-diazinan-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-2-(1,3-diazinan-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927919) is 8-chloro-2-(1,3-diazinan-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-2-(1,3-diazinan-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-2-(1,3-diazinan-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(CN2CCCNC2)nc2c1sc1ccc(Cl)cc12.
What is the InChIKey of 8-chloro-2-(1,3-diazinan-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is MDBOHSQFSGLDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4OS/c16-9-2-3-11-10(6-9)13-14(22-11)15(21)19-12(18-13)7-20-5-1-4-17-8-20/h2-3,6,17H,1,4-5,7-8H2,(H,18,19,21).
What are the key properties of 8-chloro-2-(1,3-diazinan-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-chloro-2-(1,3-diazinan-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 334.83 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(1,3-diazinan-1-ylmethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).