1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone

C25H26N2O3S — CID 41188730

IUPAC1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone
SMILESCc1cc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nc2c(C)cccc12
InChIInChI=1S/C25H26N2O3S/c1-16-5-3-6-19-17(2)13-23(26-25(16)19)31-15-24(28)27-10-4-7-20(27)18-8-9-21-22(14-18)30-12-11-29-21/h3,5-6,8-9,13-14,20H,4,7,10-12,15H2,1-2H3/t20-/m0/s1
InChIKeyAVBVQDLGEUYMSJ-FQEVSTJZSA-N
MW434.56 g/mol
LogP5.08
Rot. Bonds4

About 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone

1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone (PubChem CID 41188730) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone
PubChem CID41188730
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone
SMILESCc1cc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nc2c(C)cccc12
InChIInChI=1S/C25H26N2O3S/c1-16-5-3-6-19-17(2)13-23(26-25(16)19)31-15-24(28)27-10-4-7-20(27)18-8-9-21-22(14-18)30-12-11-29-21/h3,5-6,8-9,13-14,20H,4,7,10-12,15H2,1-2H3/t20-/m0/s1
InChIKeyAVBVQDLGEUYMSJ-FQEVSTJZSA-N
XLogP5.08
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-8-methylquinazolin-4-one
CID 34467348
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
CID 41105090
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
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone
CID 9347694
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
CID 78797350
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 9405382
3-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-1,3-oxazolidin-2-one
CID 8883016
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
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone
CID 25369883
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-[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
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 46811165

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone?
The IUPAC name of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone (CID 41188730) is 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone is Cc1cc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nc2c(C)cccc12.
What is the InChIKey of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone?
The InChIKey is AVBVQDLGEUYMSJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-16-5-3-6-19-17(2)13-23(26-25(16)19)31-15-24(28)27-10-4-7-20(27)18-8-9-21-22(14-18)30-12-11-29-21/h3,5-6,8-9,13-14,20H,4,7,10-12,15H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone?
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone has a molecular weight of 434.56 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone is sourced from PubChem (CID 41188730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).