2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H18N2O3S — CID 169265174

IUPAC2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2C)c(C2CC2)c1
InChIInChI=1S/C21H18N2O3S/c1-23-19(13-9-8-12(26-2)10-15(13)11-6-7-11)22-20-17(21(23)25)14-4-3-5-16(24)18(14)27-20/h3-5,8-11,24H,6-7H2,1-2H3
InChIKeyPPNBKJRPMIJZLA-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.41
Rot. Bonds3

About 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 169265174) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID169265174
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2C)c(C2CC2)c1
InChIInChI=1S/C21H18N2O3S/c1-23-19(13-9-8-12(26-2)10-15(13)11-6-7-11)22-20-17(21(23)25)14-4-3-5-16(24)18(14)27-20/h3-5,8-11,24H,6-7H2,1-2H3
InChIKeyPPNBKJRPMIJZLA-UHFFFAOYSA-N
XLogP4.41
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 169265174) is 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2C)c(C2CC2)c1.
What is the InChIKey of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is PPNBKJRPMIJZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-23-19(13-9-8-12(26-2)10-15(13)11-6-7-11)22-20-17(21(23)25)14-4-3-5-16(24)18(14)27-20/h3-5,8-11,24H,6-7H2,1-2H3.
What are the key properties of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 378.45 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-methyl-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 169265174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).