2-(2,4-dimethoxyphenyl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone

C18H21NO3S — CID 95596058

IUPAC2-(2,4-dimethoxyphenyl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@@H]2c2ccsc2)c(OC)c1
InChIInChI=1S/C18H21NO3S/c1-21-15-6-5-13(17(11-15)22-2)10-18(20)19-8-3-4-16(19)14-7-9-23-12-14/h5-7,9,11-12,16H,3-4,8,10H2,1-2H3/t16-/m1/s1
InChIKeyYOIPPDWUGHPXQQ-MRXNPFEDSA-N
MW331.44 g/mol
LogP3.67
Rot. Bonds5

About 2-(2,4-dimethoxyphenyl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone

2-(2,4-dimethoxyphenyl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone (PubChem CID 95596058) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone
PubChem CID95596058
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name2-(2,4-dimethoxyphenyl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@@H]2c2ccsc2)c(OC)c1
InChIInChI=1S/C18H21NO3S/c1-21-15-6-5-13(17(11-15)22-2)10-18(20)19-8-3-4-16(19)14-7-9-23-12-14/h5-7,9,11-12,16H,3-4,8,10H2,1-2H3/t16-/m1/s1
InChIKeyYOIPPDWUGHPXQQ-MRXNPFEDSA-N
XLogP3.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dimethoxyphenyl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
CID 56812244
2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79028156
methyl 5-oxo-5-(2-thiophen-3-ylpyrrolidin-1-yl)pentanoate
CID 86792913
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 40920690
4-methyl-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]pentan-1-one
CID 51948019
7-amino-1-(2-thiophen-3-ylpyrrolidin-1-yl)heptan-1-one
CID 54871536
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 34737061
3-(2,5-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 134047616
(3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 55714352
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 17417237
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 55389045
N-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]methanesulfonamide
CID 94117741

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone (CID 95596058) is 2-(2,4-dimethoxyphenyl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone is COc1ccc(CC(=O)N2CCC[C@@H]2c2ccsc2)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone?
The InChIKey is YOIPPDWUGHPXQQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-21-15-6-5-13(17(11-15)22-2)10-18(20)19-8-3-4-16(19)14-7-9-23-12-14/h5-7,9,11-12,16H,3-4,8,10H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-(2,4-dimethoxyphenyl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone?
2-(2,4-dimethoxyphenyl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone has a molecular weight of 331.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95596058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).