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

C17H16N2OS — CID 668632

IUPAC2-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIInChI=1S/C17H16N2OS/c1-10-6-8-11(9-7-10)15-18-16(20)14-12-4-2-3-5-13(12)21-17(14)19-15/h6-9H,2-5H2,1H3,(H,18,19,20)
InChIKeyVWGSOKPABCWLQZ-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.84
Rot. Bonds1

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

2-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 668632) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID668632
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name2-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIInChI=1S/C17H16N2OS/c1-10-6-8-11(9-7-10)15-18-16(20)14-12-4-2-3-5-13(12)21-17(14)19-15/h6-9H,2-5H2,1H3,(H,18,19,20)
InChIKeyVWGSOKPABCWLQZ-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 668632) is 2-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is VWGSOKPABCWLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-10-6-8-11(9-7-10)15-18-16(20)14-12-4-2-3-5-13(12)21-17(14)19-15/h6-9H,2-5H2,1H3,(H,18,19,20).
What are the key properties of 2-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(4-methylphenyl)-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 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 668632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).