7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C11H12N2OS — CID 2790041

IUPAC7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc[nH]c(=O)c23)C1
InChIInChI=1S/C11H12N2OS/c1-6-2-3-7-8(4-6)15-11-9(7)10(14)12-5-13-11/h5-6H,2-4H2,1H3,(H,12,13,14)
InChIKeyYSMXTYUERRJGMR-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.11
Rot. Bonds

About 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2790041) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2790041
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc[nH]c(=O)c23)C1
InChIInChI=1S/C11H12N2OS/c1-6-2-3-7-8(4-6)15-11-9(7)10(14)12-5-13-11/h5-6H,2-4H2,1H3,(H,12,13,14)
InChIKeyYSMXTYUERRJGMR-UHFFFAOYSA-N
XLogP2.11
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,6,7,8-Tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-one
CID 98614
5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 215639
5-Methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 209395
1,5,6,7-Tetrahydro-4H-cyclopenta(4,5)thieno(2,3-d)pyrimidin-4-one
CID 203420
4H-Cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,5,6,7,8,9-hexahydro-
CID 218061
5-(4-methylphenyl)-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 731455
2,3,6,7,8,9-hexahydro[1]benzothieno[2,3-d]pyrrolo[1,2-a]pyrimidin-10(1H)-one
CID 733165
5-(4-fluorophenyl)-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 727600
5,6-dimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 403053
5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 709311
3-methyl-2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 735496
3-Amino-5,6,7,8-tetrahydro-2-methyl(1)benzothieno(2,3-d)pyrimidin-4(3H)-one
CID 206185

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2790041) is 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc[nH]c(=O)c23)C1.
What is the InChIKey of 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is YSMXTYUERRJGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-6-2-3-7-8(4-6)15-11-9(7)10(14)12-5-13-11/h5-6H,2-4H2,1H3,(H,12,13,14).
What are the key properties of 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 220.30 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2790041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).