[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone

C20H23NO4S — CID 41328131

IUPAC[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccc([S@](C)=O)cc2)c1
InChIInChI=1S/C20H23NO4S/c1-24-15-8-11-19(25-2)17(13-15)18-5-4-12-21(18)20(22)14-6-9-16(10-7-14)26(3)23/h6-11,13,18H,4-5,12H2,1-3H3/t18-,26+/m1/s1
InChIKeyKLGHCFPLEULASP-DWXRJYCRSA-N
MW373.47 g/mol
LogP3.42
Rot. Bonds5

About [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone

[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone (PubChem CID 41328131) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone.

Molecular Properties

Compound Name[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone
PubChem CID41328131
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccc([S@](C)=O)cc2)c1
InChIInChI=1S/C20H23NO4S/c1-24-15-8-11-19(25-2)17(13-15)18-5-4-12-21(18)20(22)14-6-9-16(10-7-14)26(3)23/h6-11,13,18H,4-5,12H2,1-3H3/t18-,26+/m1/s1
InChIKeyKLGHCFPLEULASP-DWXRJYCRSA-N
XLogP3.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone
CID 41328133
4-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenoxy]benzamide
CID 56545543
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 43033960
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 46525291
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 40953818
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 26682208
3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 29364445
1-[2-chloro-5-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 41111642
N-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide
CID 55388746
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 29365042
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149807

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone?
The IUPAC name of [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone (CID 41328131) is [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone.
What is the SMILES notation for [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone?
The canonical SMILES for [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone is COc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccc([S@](C)=O)cc2)c1.
What is the InChIKey of [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone?
The InChIKey is KLGHCFPLEULASP-DWXRJYCRSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-24-15-8-11-19(25-2)17(13-15)18-5-4-12-21(18)20(22)14-6-9-16(10-7-14)26(3)23/h6-11,13,18H,4-5,12H2,1-3H3/t18-,26+/m1/s1.
What are the key properties of [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone?
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone has a molecular weight of 373.47 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone is sourced from PubChem (CID 41328131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).