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

C22H23N3O4S2 — CID 35206910

IUPAC2-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc2ccsc2c1=O
InChIInChI=1S/C22H23N3O4S2/c1-2-24-21(27)20-15(7-11-30-20)23-22(24)31-13-19(26)25-8-3-4-16(25)14-5-6-17-18(12-14)29-10-9-28-17/h5-7,11-12,16H,2-4,8-10,13H2,1H3/t16-/m1/s1
InChIKeyKAARVZAUDAAVGJ-MRXNPFEDSA-N
MW457.58 g/mol
LogP3.70
Rot. Bonds5

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

2-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one (PubChem CID 35206910) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one
PubChem CID35206910
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC Name2-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc2ccsc2c1=O
InChIInChI=1S/C22H23N3O4S2/c1-2-24-21(27)20-15(7-11-30-20)23-22(24)31-13-19(26)25-8-3-4-16(25)14-5-6-17-18(12-14)29-10-9-28-17/h5-7,11-12,16H,2-4,8-10,13H2,1H3/t16-/m1/s1
InChIKeyKAARVZAUDAAVGJ-MRXNPFEDSA-N
XLogP3.70
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 42892650
3-ethyl-2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 35197962
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 46661200
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 9405382
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]ethanone
CID 55665245
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 46567768
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylethanone
CID 60519470
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 9449696
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 42986125
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 37283202
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 37283203
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 41207851

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one (CID 35206910) is 2-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one is CCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc2ccsc2c1=O.
What is the InChIKey of 2-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is KAARVZAUDAAVGJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-2-24-21(27)20-15(7-11-30-20)23-22(24)31-13-19(26)25-8-3-4-16(25)14-5-6-17-18(12-14)29-10-9-28-17/h5-7,11-12,16H,2-4,8-10,13H2,1H3/t16-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one?
2-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 457.58 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 35206910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).