2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C22H25NO5S — CID 8809493

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H25NO5S/c1-25-15-5-7-19(26-2)17(12-15)18-4-3-9-23(18)22(24)14-29-16-6-8-20-21(13-16)28-11-10-27-20/h5-8,12-13,18H,3-4,9-11,14H2,1-2H3/t18-/m0/s1
InChIKeySYSVIPXRWJSGEG-SFHVURJKSA-N
MW415.51 g/mol
LogP3.93
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 8809493) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID8809493
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H25NO5S/c1-25-15-5-7-19(26-2)17(12-15)18-4-3-9-23(18)22(24)14-29-16-6-8-20-21(13-16)28-11-10-27-20/h5-8,12-13,18H,3-4,9-11,14H2,1-2H3/t18-/m0/s1
InChIKeySYSVIPXRWJSGEG-SFHVURJKSA-N
XLogP3.93
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201296
2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 56549327
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 17411645
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51188521
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 41139091
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 46636703
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 39910749
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 8793275
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 119912252
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
CID 92598542
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41250938

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 8809493) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is SYSVIPXRWJSGEG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-25-15-5-7-19(26-2)17(12-15)18-4-3-9-23(18)22(24)14-29-16-6-8-20-21(13-16)28-11-10-27-20/h5-8,12-13,18H,3-4,9-11,14H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 415.51 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 8809493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).