9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one

C22H18ClFN4O2S — CID 27557470

IUPAC9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2c(sc3cccc(Cl)c32)c1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H18ClFN4O2S/c23-14-4-3-7-17-19(14)20-21(31-17)22(30)28(13-25-20)12-18(29)27-10-8-26(9-11-27)16-6-2-1-5-15(16)24/h1-7,13H,8-12H2
InChIKeyOGYQMYKLPZGOJA-UHFFFAOYSA-N
MW456.93 g/mol
LogP3.75
Rot. Bonds3

About 9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one

9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 27557470) has the molecular formula C22H18ClFN4O2S and a molecular weight of 456.93 g/mol. Its IUPAC name is 9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID27557470
Molecular FormulaC22H18ClFN4O2S
Molecular Weight456.93 g/mol
Exact Mass456.08
IUPAC Name9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2c(sc3cccc(Cl)c32)c1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H18ClFN4O2S/c23-14-4-3-7-17-19(14)20-21(31-17)22(30)28(13-25-20)12-18(29)27-10-8-26(9-11-27)16-6-2-1-5-15(16)24/h1-7,13H,8-12H2
InChIKeyOGYQMYKLPZGOJA-UHFFFAOYSA-N
XLogP3.75
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[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

Related Compounds

3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 27006126
3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 170722026
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-cyclopentylacetamide
CID 50773482
8-fluoro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyrimido[5,4-b]indol-4-one
CID 53028091
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 50773524
5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 17447658
1-(2-chlorophenyl)-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]tetrazol-5-one
CID 24578921
1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrimidin-2-one
CID 132971329
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide
CID 95920734
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]acetamide
CID 22333922
3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 23996004
3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 27873849

Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 27557470) is 9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=C(Cn1cnc2c(sc3cccc(Cl)c32)c1=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is OGYQMYKLPZGOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O2S/c23-14-4-3-7-17-19(14)20-21(31-17)22(30)28(13-25-20)12-18(29)27-10-8-26(9-11-27)16-6-2-1-5-15(16)24/h1-7,13H,8-12H2.
What are the key properties of 9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 456.93 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27557470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).