1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone

C25H25N3O3S — CID 41105090

IUPAC1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(-c2ccccc2)nc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C25H25N3O3S/c1-17-14-20(18-6-3-2-4-7-18)27-25(26-17)32-16-24(29)28-11-5-8-21(28)19-9-10-22-23(15-19)31-13-12-30-22/h2-4,6-7,9-10,14-15,21H,5,8,11-13,16H2,1H3/t21-/m1/s1
InChIKeyOSKWLGBOAMPAHZ-OAQYLSRUSA-N
MW447.56 g/mol
LogP4.68
Rot. Bonds5

About 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone

1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone (PubChem CID 41105090) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
PubChem CID41105090
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(-c2ccccc2)nc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C25H25N3O3S/c1-17-14-20(18-6-3-2-4-7-18)27-25(26-17)32-16-24(29)28-11-5-8-21(28)19-9-10-22-23(15-19)31-13-12-30-22/h2-4,6-7,9-10,14-15,21H,5,8,11-13,16H2,1H3/t21-/m1/s1
InChIKeyOSKWLGBOAMPAHZ-OAQYLSRUSA-N
XLogP4.68
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 41194186
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-(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-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 30036762
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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8730126
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone
CID 41188730
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
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 9405382
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
CID 46976170
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 9361021
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone (CID 41105090) is 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone is Cc1cc(-c2ccccc2)nc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is OSKWLGBOAMPAHZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-17-14-20(18-6-3-2-4-7-18)27-25(26-17)32-16-24(29)28-11-5-8-21(28)19-9-10-22-23(15-19)31-13-12-30-22/h2-4,6-7,9-10,14-15,21H,5,8,11-13,16H2,1H3/t21-/m1/s1.
What are the key properties of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone?
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 447.56 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 41105090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).