2-(4-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C17H12N2OS — CID 137169064

IUPAC2-(4-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc3c(sc4ccccc43)c(=O)[nH]2)cc1
InChIInChI=1S/C17H12N2OS/c1-10-6-8-11(9-7-10)16-18-14-12-4-2-3-5-13(12)21-15(14)17(20)19-16/h2-9H,1H3,(H,18,19,20)
InChIKeyFOFNXWJHZNRHCH-UHFFFAOYSA-N
MW292.36 g/mol
LogP4.11
Rot. Bonds1

About 2-(4-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

2-(4-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 137169064) has the molecular formula C17H12N2OS and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID137169064
Molecular FormulaC17H12N2OS
Molecular Weight292.36 g/mol
Exact Mass292.07
IUPAC Name2-(4-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc3c(sc4ccccc43)c(=O)[nH]2)cc1
InChIInChI=1S/C17H12N2OS/c1-10-6-8-11(9-7-10)16-18-14-12-4-2-3-5-13(12)21-15(14)17(20)19-16/h2-9H,1H3,(H,18,19,20)
InChIKeyFOFNXWJHZNRHCH-UHFFFAOYSA-N
XLogP4.11
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(4-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 137169064) is 2-(4-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is Cc1ccc(-c2nc3c(sc4ccccc43)c(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is FOFNXWJHZNRHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OS/c1-10-6-8-11(9-7-10)16-18-14-12-4-2-3-5-13(12)21-15(14)17(20)19-16/h2-9H,1H3,(H,18,19,20).
What are the key properties of 2-(4-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-(4-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 292.36 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137169064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).