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

C23H22N2O3S — CID 169265138

IUPAC2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCn1c(-c2ccc(OC)cc2C2CC2)nc2sc3c(O)cccc3c2c1=O
InChIInChI=1S/C23H22N2O3S/c1-3-11-25-21(15-10-9-14(28-2)12-17(15)13-7-8-13)24-22-19(23(25)27)16-5-4-6-18(26)20(16)29-22/h4-6,9-10,12-13,26H,3,7-8,11H2,1-2H3
InChIKeyJPMNOZWXGJVQGS-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.28
Rot. Bonds5

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

2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 169265138) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID169265138
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCn1c(-c2ccc(OC)cc2C2CC2)nc2sc3c(O)cccc3c2c1=O
InChIInChI=1S/C23H22N2O3S/c1-3-11-25-21(15-10-9-14(28-2)12-17(15)13-7-8-13)24-22-19(23(25)27)16-5-4-6-18(26)20(16)29-22/h4-6,9-10,12-13,26H,3,7-8,11H2,1-2H3
InChIKeyJPMNOZWXGJVQGS-UHFFFAOYSA-N
XLogP5.28
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.28
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-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 169265138) is 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCn1c(-c2ccc(OC)cc2C2CC2)nc2sc3c(O)cccc3c2c1=O.
What is the InChIKey of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is JPMNOZWXGJVQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-3-11-25-21(15-10-9-14(28-2)12-17(15)13-7-8-13)24-22-19(23(25)27)16-5-4-6-18(26)20(16)29-22/h4-6,9-10,12-13,26H,3,7-8,11H2,1-2H3.
What are the key properties of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 406.51 g/mol, XLogP of 5.28, 5 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-propyl-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 169265138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).