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

C17H16N2OS — CID 3109203

IUPAC7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(-c4ccccc4)[nH]c(=O)c23)C1
InChIInChI=1S/C17H16N2OS/c1-10-7-8-12-13(9-10)21-17-14(12)16(20)18-15(19-17)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,19,20)
InChIKeyBXLKPLDFHGMOBF-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.78
Rot. Bonds1

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

7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3109203) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3109203
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCc2c(sc3nc(-c4ccccc4)[nH]c(=O)c23)C1
InChIInChI=1S/C17H16N2OS/c1-10-7-8-12-13(9-10)21-17-14(12)16(20)18-15(19-17)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,19,20)
InChIKeyBXLKPLDFHGMOBF-UHFFFAOYSA-N
XLogP3.78
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3109203) is 7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(-c4ccccc4)[nH]c(=O)c23)C1.
What is the InChIKey of 7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is BXLKPLDFHGMOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-10-7-8-12-13(9-10)21-17-14(12)16(20)18-15(19-17)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,19,20).
What are the key properties of 7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 296.39 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3109203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).