3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C22H23FN4O3S — CID 36508997

IUPAC3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CCC(=O)N3CCN(C(=O)c4ccc(F)cc4)CC3)c(=O)c2c1C
InChIInChI=1S/C22H23FN4O3S/c1-14-15(2)31-20-19(14)22(30)27(13-24-20)8-7-18(28)25-9-11-26(12-10-25)21(29)16-3-5-17(23)6-4-16/h3-6,13H,7-12H2,1-2H3
InChIKeyFOFUDCLPWVSHBJ-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.59
Rot. Bonds4

About 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 36508997) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID36508997
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CCC(=O)N3CCN(C(=O)c4ccc(F)cc4)CC3)c(=O)c2c1C
InChIInChI=1S/C22H23FN4O3S/c1-14-15(2)31-20-19(14)22(30)27(13-24-20)8-7-18(28)25-9-11-26(12-10-25)21(29)16-3-5-17(23)6-4-16/h3-6,13H,7-12H2,1-2H3
InChIKeyFOFUDCLPWVSHBJ-UHFFFAOYSA-N
XLogP2.59
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 110883968
5,6-dimethyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 18148112
5,6-dimethyl-3-[3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 30796890
5,6-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 18148182
5,6-dimethyl-3-[3-oxo-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 86905077
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylpropanamide
CID 46513646
N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 18164977
5,6-dimethyl-3-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119490382
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(piperidine-1-carbonyl)phenyl]propanamide
CID 55861943
3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 41275065
N-(2-chloro-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16616506

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 36508997) is 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CCC(=O)N3CCN(C(=O)c4ccc(F)cc4)CC3)c(=O)c2c1C.
What is the InChIKey of 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is FOFUDCLPWVSHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-14-15(2)31-20-19(14)22(30)27(13-24-20)8-7-18(28)25-9-11-26(12-10-25)21(29)16-3-5-17(23)6-4-16/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 442.52 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 36508997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).