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

C26H21N3O3S — CID 169265193

IUPAC2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(pyridin-3-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2Cc2cccnc2)c(C2CC2)c1
InChIInChI=1S/C26H21N3O3S/c1-32-17-9-10-18(20(12-17)16-7-8-16)24-28-25-22(19-5-2-6-21(30)23(19)33-25)26(31)29(24)14-15-4-3-11-27-13-15/h2-6,9-13,16,30H,7-8,14H2,1H3
InChIKeyLUXNWRUFIDVHHW-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.31
Rot. Bonds5

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

2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(pyridin-3-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 169265193) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(pyridin-3-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(pyridin-3-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID169265193
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC Name2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(pyridin-3-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2Cc2cccnc2)c(C2CC2)c1
InChIInChI=1S/C26H21N3O3S/c1-32-17-9-10-18(20(12-17)16-7-8-16)24-28-25-22(19-5-2-6-21(30)23(19)33-25)26(31)29(24)14-15-4-3-11-27-13-15/h2-6,9-13,16,30H,7-8,14H2,1H3
InChIKeyLUXNWRUFIDVHHW-UHFFFAOYSA-N
XLogP5.31
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(pyridin-3-ylmethyl)-[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

Related Compounds

2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 169265209
3-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-1,1-dimethylurea
CID 170543330
2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7-methyl-3-(1,2-oxazol-4-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 177001132
N,N'-diamino-2-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethylamino]-N-methylethanimidamide
CID 169265251
7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 176750662
2-(2-cyclopropyl-4-methoxyphenyl)-7-methoxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylic acid
CID 177001279
3-(2-cyclopropyl-4-methoxyphenyl)-6-hydroxy-2-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[3,2-c]pyridin-1-one
CID 170543337
7-chloro-2-(2-cyclopropyl-4-ethylphenyl)-8-hydroxy-3-[(6-methoxy-3-pyridinyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 177001271
2-[7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetic acid
CID 177001170
7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-5-(difluoromethyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 176750665
7-(2-hydroxy-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 146048788
2-(2-chloro-3,4,5-trimethoxyphenyl)-8-hydroxy-3-(oxolan-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 11420698

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(pyridin-3-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(pyridin-3-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 169265193) is 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(pyridin-3-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(pyridin-3-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(pyridin-3-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2Cc2cccnc2)c(C2CC2)c1.
What is the InChIKey of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(pyridin-3-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is LUXNWRUFIDVHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-32-17-9-10-18(20(12-17)16-7-8-16)24-28-25-22(19-5-2-6-21(30)23(19)33-25)26(31)29(24)14-15-4-3-11-27-13-15/h2-6,9-13,16,30H,7-8,14H2,1H3.
What are the key properties of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(pyridin-3-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(pyridin-3-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 455.54 g/mol, XLogP of 5.31, 5 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-(pyridin-3-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 169265193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).