6-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C11H8N2OS — CID 155264596

IUPAC6-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCc1cccc2c1sc1c(=O)[nH]cnc12
InChIInChI=1S/C11H8N2OS/c1-6-3-2-4-7-8-10(15-9(6)7)11(14)13-5-12-8/h2-5H,1H3,(H,12,13,14)
InChIKeyNVUPJLURQMXISZ-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.45
Rot. Bonds

About 6-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

6-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 155264596) has the molecular formula C11H8N2OS and a molecular weight of 216.26 g/mol. Its IUPAC name is 6-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID155264596
Molecular FormulaC11H8N2OS
Molecular Weight216.26 g/mol
Exact Mass216.04
IUPAC Name6-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCc1cccc2c1sc1c(=O)[nH]cnc12
InChIInChI=1S/C11H8N2OS/c1-6-3-2-4-7-8-10(15-9(6)7)11(14)13-5-12-8/h2-5H,1H3,(H,12,13,14)
InChIKeyNVUPJLURQMXISZ-UHFFFAOYSA-N
XLogP2.45
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 135453712
4,5-dimethylthioxanthen-9-one
CID 10800095
4,6-dimethyldibenzothiophene
CID 161055331
3,5-dimethyl-2H-[1]benzothiolo[3,2-c]pyrazole
CID 70005985
7-methyl-4-oxo-N-phenyl-3H-thieno[3,2-d]pyrimidine-6-carboxamide
CID 155811314
4,6-dimethyl-[1]benzothiolo[3,2-c]pyridine
CID 129292222
5-chloro-8-methyl-3H-quinazolin-4-one
CID 136922473
11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one
CID 135654255
6,7,8-trimethyl-3H-quinazolin-4-one
CID 137284029
2-methyl-N-(4-oxo-3H-quinazolin-8-yl)-5-phenyl-1,3-thiazole-4-carboxamide
CID 167965755
6,8-dimethyl-3H-pyrido[3,4-d]pyrimidin-4-one
CID 135783855
8-(5-bromo-2-methyl-3-pyridinyl)-3H-quinazolin-4-one
CID 142793210

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 155264596) is 6-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is Cc1cccc2c1sc1c(=O)[nH]cnc12.
What is the InChIKey of 6-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is NVUPJLURQMXISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS/c1-6-3-2-4-7-8-10(15-9(6)7)11(14)13-5-12-8/h2-5H,1H3,(H,12,13,14).
What are the key properties of 6-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
6-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 216.26 g/mol, XLogP of 2.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155264596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).