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

C22H23N3O4S — CID 25387895

IUPAC3-[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
SMILESCc1sc2ncn(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)c(=O)c2c1C
InChIInChI=1S/C22H23N3O4S/c1-13-14(2)30-21-20(13)22(27)24(12-23-21)11-19(26)25-7-3-4-16(25)15-5-6-17-18(10-15)29-9-8-28-17/h5-6,10,12,16H,3-4,7-9,11H2,1-2H3/t16-/m0/s1
InChIKeyPSAIPCNOEKETBF-INIZCTEOSA-N
MW425.51 g/mol
LogP3.21
Rot. Bonds3

About 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

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 (PubChem CID 25387895) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID25387895
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name3-[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
SMILESCc1sc2ncn(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)c(=O)c2c1C
InChIInChI=1S/C22H23N3O4S/c1-13-14(2)30-21-20(13)22(27)24(12-23-21)11-19(26)25-7-3-4-16(25)15-5-6-17-18(10-15)29-9-8-28-17/h5-6,10,12,16H,3-4,7-9,11H2,1-2H3/t16-/m0/s1
InChIKeyPSAIPCNOEKETBF-INIZCTEOSA-N
XLogP3.21
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 75857557
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
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 94589847
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
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-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 9392324
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 41187766
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
5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 41208619

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc2ncn(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)c(=O)c2c1C.
What is the InChIKey of 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?
The InChIKey is PSAIPCNOEKETBF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-13-14(2)30-21-20(13)22(27)24(12-23-21)11-19(26)25-7-3-4-16(25)15-5-6-17-18(10-15)29-9-8-28-17/h5-6,10,12,16H,3-4,7-9,11H2,1-2H3/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 425.51 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25387895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).