8-chloro-2-(4-methoxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C17H11ClN2O2S — CID 137274552

IUPAC8-chloro-2-(4-methoxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3c(sc4ccc(Cl)cc43)c(=O)[nH]2)cc1
InChIInChI=1S/C17H11ClN2O2S/c1-22-11-5-2-9(3-6-11)16-19-14-12-8-10(18)4-7-13(12)23-15(14)17(21)20-16/h2-8H,1H3,(H,19,20,21)
InChIKeyYFAPPIKULSHUDZ-UHFFFAOYSA-N
MW342.81 g/mol
LogP4.47
Rot. Bonds2

About 8-chloro-2-(4-methoxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

8-chloro-2-(4-methoxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 137274552) has the molecular formula C17H11ClN2O2S and a molecular weight of 342.81 g/mol. Its IUPAC name is 8-chloro-2-(4-methoxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-2-(4-methoxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID137274552
Molecular FormulaC17H11ClN2O2S
Molecular Weight342.81 g/mol
Exact Mass342.02
IUPAC Name8-chloro-2-(4-methoxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3c(sc4ccc(Cl)cc43)c(=O)[nH]2)cc1
InChIInChI=1S/C17H11ClN2O2S/c1-22-11-5-2-9(3-6-11)16-19-14-12-8-10(18)4-7-13(12)23-15(14)17(21)20-16/h2-8H,1H3,(H,19,20,21)
InChIKeyYFAPPIKULSHUDZ-UHFFFAOYSA-N
XLogP4.47
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-chloro-2-(4-methoxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(4-methoxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-2-(4-methoxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 137274552) is 8-chloro-2-(4-methoxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-2-(4-methoxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-2-(4-methoxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is COc1ccc(-c2nc3c(sc4ccc(Cl)cc43)c(=O)[nH]2)cc1.
What is the InChIKey of 8-chloro-2-(4-methoxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is YFAPPIKULSHUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O2S/c1-22-11-5-2-9(3-6-11)16-19-14-12-8-10(18)4-7-13(12)23-15(14)17(21)20-16/h2-8H,1H3,(H,19,20,21).
What are the key properties of 8-chloro-2-(4-methoxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-chloro-2-(4-methoxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 342.81 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(4-methoxyphenyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137274552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).