3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one

C22H23N3O4S — CID 75857557

IUPAC3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CC(=O)N3CCCC3c3ccc4c(c3)OCCO4)cnc2s1
InChIInChI=1S/C22H23N3O4S/c1-2-15-11-16-21(30-15)23-13-24(22(16)27)12-20(26)25-7-3-4-17(25)14-5-6-18-19(10-14)29-9-8-28-18/h5-6,10-11,13,17H,2-4,7-9,12H2,1H3
InChIKeyNEPJXASJYCSWOC-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.16
Rot. Bonds4

About 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one

3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 75857557) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
PubChem CID75857557
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CC(=O)N3CCCC3c3ccc4c(c3)OCCO4)cnc2s1
InChIInChI=1S/C22H23N3O4S/c1-2-15-11-16-21(30-15)23-13-24(22(16)27)12-20(26)25-7-3-4-17(25)14-5-6-18-19(10-14)29-9-8-28-18/h5-6,10-11,13,17H,2-4,7-9,12H2,1H3
InChIKeyNEPJXASJYCSWOC-UHFFFAOYSA-N
XLogP3.16
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55326006
3-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 25387895
6-ethyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 94014943
3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 55847097
3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 55495921
5-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 39952519
3-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-8-methylquinazolin-4-one
CID 34467348
1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione
CID 41218778
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone
CID 9450405
3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 35610352
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 94589847

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one (CID 75857557) is 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(CC(=O)N3CCCC3c3ccc4c(c3)OCCO4)cnc2s1.
What is the InChIKey of 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is NEPJXASJYCSWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-2-15-11-16-21(30-15)23-13-24(22(16)27)12-20(26)25-7-3-4-17(25)14-5-6-18-19(10-14)29-9-8-28-18/h5-6,10-11,13,17H,2-4,7-9,12H2,1H3.
What are the key properties of 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 425.51 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 75857557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).