1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone

C24H25NO3S — CID 30146061

IUPAC1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)CSc2ccc3ccccc3c2)cc1OC
InChIInChI=1S/C24H25NO3S/c1-27-22-12-10-19(15-23(22)28-2)21-8-5-13-25(21)24(26)16-29-20-11-9-17-6-3-4-7-18(17)14-20/h3-4,6-7,9-12,14-15,21H,5,8,13,16H2,1-2H3/t21-/m0/s1
InChIKeyYAZKWWMOEPRKLL-NRFANRHFSA-N
MW407.54 g/mol
LogP5.31
Rot. Bonds6

About 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone

1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone (PubChem CID 30146061) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
PubChem CID30146061
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)CSc2ccc3ccccc3c2)cc1OC
InChIInChI=1S/C24H25NO3S/c1-27-22-12-10-19(15-23(22)28-2)21-8-5-13-25(21)24(26)16-29-20-11-9-17-6-3-4-7-18(17)14-20/h3-4,6-7,9-12,14-15,21H,5,8,13,16H2,1-2H3/t21-/m0/s1
InChIKeyYAZKWWMOEPRKLL-NRFANRHFSA-N
XLogP5.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46420243
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone
CID 78841274
2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78841057
N-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 31060671
3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 119700980
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone
CID 112810678
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 34737061
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78846443
4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 18147700
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78838634
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 119649621

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone?
The IUPAC name of 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone (CID 30146061) is 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone.
What is the SMILES notation for 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone?
The canonical SMILES for 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone is COc1ccc([C@@H]2CCCN2C(=O)CSc2ccc3ccccc3c2)cc1OC.
What is the InChIKey of 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone?
The InChIKey is YAZKWWMOEPRKLL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-27-22-12-10-19(15-23(22)28-2)21-8-5-13-25(21)24(26)16-29-20-11-9-17-6-3-4-7-18(17)14-20/h3-4,6-7,9-12,14-15,21H,5,8,13,16H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone?
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone has a molecular weight of 407.54 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone is sourced from PubChem (CID 30146061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).