3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one

C20H22N4O3S — CID 38601896

IUPAC3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(N2CCN(C(=O)CCn3cnc4sccc4c3=O)CC2)c1
InChIInChI=1S/C20H22N4O3S/c1-27-16-4-2-3-15(13-16)22-8-10-23(11-9-22)18(25)5-7-24-14-21-19-17(20(24)26)6-12-28-19/h2-4,6,12-14H,5,7-11H2,1H3
InChIKeyDINRGIOWJJQOBX-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.21
Rot. Bonds5

About 3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one

3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 38601896) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID38601896
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(N2CCN(C(=O)CCn3cnc4sccc4c3=O)CC2)c1
InChIInChI=1S/C20H22N4O3S/c1-27-16-4-2-3-15(13-16)22-8-10-23(11-9-22)18(25)5-7-24-14-21-19-17(20(24)26)6-12-28-19/h2-4,6,12-14H,5,7-11H2,1H3
InChIKeyDINRGIOWJJQOBX-UHFFFAOYSA-N
XLogP2.21
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 87030109
3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 56811674
3-(3-oxo-3-piperazin-1-ylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 62047764
methyl 1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-4-carboxylate
CID 51328494
3-[3-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 36514515
3-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119546689
3-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 39581221
3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 38599623
(3S,4S)-4-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120952626
5-methyl-1-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperidine-3-carboxylic acid
CID 122119008
N-(3-chloro-4-methylphenyl)-4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxamide
CID 55969461
5-(4-methylphenyl)-3-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 25398524

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one (CID 38601896) is 3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one is COc1cccc(N2CCN(C(=O)CCn3cnc4sccc4c3=O)CC2)c1.
What is the InChIKey of 3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DINRGIOWJJQOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-27-16-4-2-3-15(13-16)22-8-10-23(11-9-22)18(25)5-7-24-14-21-19-17(20(24)26)6-12-28-19/h2-4,6,12-14H,5,7-11H2,1H3.
What are the key properties of 3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one?
3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 398.49 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 38601896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).