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

C18H16N4OS — CID 135927963

IUPAC2-[(dimethylamino)methyl]-8-pyridin-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4cccnc4)cc32)c(=O)[nH]1
InChIInChI=1S/C18H16N4OS/c1-22(2)10-15-20-16-13-8-11(12-4-3-7-19-9-12)5-6-14(13)24-17(16)18(23)21-15/h3-9H,10H2,1-2H3,(H,20,21,23)
InChIKeyZPMOHPZPZFESPN-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.26
Rot. Bonds3

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

2-[(dimethylamino)methyl]-8-pyridin-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927963) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-pyridin-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-pyridin-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927963
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name2-[(dimethylamino)methyl]-8-pyridin-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4cccnc4)cc32)c(=O)[nH]1
InChIInChI=1S/C18H16N4OS/c1-22(2)10-15-20-16-13-8-11(12-4-3-7-19-9-12)5-6-14(13)24-17(16)18(23)21-15/h3-9H,10H2,1-2H3,(H,20,21,23)
InChIKeyZPMOHPZPZFESPN-UHFFFAOYSA-N
XLogP3.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-8-pyridin-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-pyridin-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927963) is 2-[(dimethylamino)methyl]-8-pyridin-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-pyridin-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-pyridin-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(-c4cccnc4)cc32)c(=O)[nH]1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-pyridin-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is ZPMOHPZPZFESPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-22(2)10-15-20-16-13-8-11(12-4-3-7-19-9-12)5-6-14(13)24-17(16)18(23)21-15/h3-9H,10H2,1-2H3,(H,20,21,23).
What are the key properties of 2-[(dimethylamino)methyl]-8-pyridin-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-pyridin-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 336.42 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-8-pyridin-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).