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

C27H29N3O3S — CID 169265154

IUPAC2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperidin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCN2CCCCC2)c(C2CC2)c1
InChIInChI=1S/C27H29N3O3S/c1-33-18-10-11-19(21(16-18)17-8-9-17)25-28-26-23(20-6-5-7-22(31)24(20)34-26)27(32)30(25)15-14-29-12-3-2-4-13-29/h5-7,10-11,16-17,31H,2-4,8-9,12-15H2,1H3
InChIKeyJYPLNQLMEYRXEB-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.36
Rot. Bonds6

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

2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperidin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 169265154) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperidin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperidin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID169265154
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperidin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCN2CCCCC2)c(C2CC2)c1
InChIInChI=1S/C27H29N3O3S/c1-33-18-10-11-19(21(16-18)17-8-9-17)25-28-26-23(20-6-5-7-22(31)24(20)34-26)27(32)30(25)15-14-29-12-3-2-4-13-29/h5-7,10-11,16-17,31H,2-4,8-9,12-15H2,1H3
InChIKeyJYPLNQLMEYRXEB-UHFFFAOYSA-N
XLogP5.36
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperidin-1-ylethyl)-[1]benzothiolo[2,3-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 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperidin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperidin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 169265154) is 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperidin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperidin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperidin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCN2CCCCC2)c(C2CC2)c1.
What is the InChIKey of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperidin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is JYPLNQLMEYRXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-33-18-10-11-19(21(16-18)17-8-9-17)25-28-26-23(20-6-5-7-22(31)24(20)34-26)27(32)30(25)15-14-29-12-3-2-4-13-29/h5-7,10-11,16-17,31H,2-4,8-9,12-15H2,1H3.
What are the key properties of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperidin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperidin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 475.61 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2-piperidin-1-ylethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 169265154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).