(1S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-thiophen-2-ylethanol

C18H23NO3S — CID 93240301

IUPAC(1S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-thiophen-2-ylethanol
SMILESCOc1ccc([C@H]2CCCN2C[C@H](O)c2cccs2)c(OC)c1
InChIInChI=1S/C18H23NO3S/c1-21-13-7-8-14(17(11-13)22-2)15-5-3-9-19(15)12-16(20)18-6-4-10-23-18/h4,6-8,10-11,15-16,20H,3,5,9,12H2,1-2H3/t15-,16+/m1/s1
InChIKeyWSSSDVNRQADDTO-CVEARBPZSA-N
MW333.45 g/mol
LogP3.64
Rot. Bonds6

About (1S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-thiophen-2-ylethanol

(1S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-thiophen-2-ylethanol (PubChem CID 93240301) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (1S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name(1S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-thiophen-2-ylethanol
PubChem CID93240301
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(1S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-thiophen-2-ylethanol
SMILESCOc1ccc([C@H]2CCCN2C[C@H](O)c2cccs2)c(OC)c1
InChIInChI=1S/C18H23NO3S/c1-21-13-7-8-14(17(11-13)22-2)15-5-3-9-19(15)12-16(20)18-6-4-10-23-18/h4,6-8,10-11,15-16,20H,3,5,9,12H2,1-2H3/t15-,16+/m1/s1
InChIKeyWSSSDVNRQADDTO-CVEARBPZSA-N
XLogP3.64
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 40882275
(1S)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)ethanol
CID 34191043
4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole
CID 18087139
1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 98445782
N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 17473150
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 51671873
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
2-(2,4-dimethoxyphenyl)-1-[3-(4-methoxyphenoxy)propyl]pyrrolidine
CID 55409373
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]carbamate
CID 8856176
2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 17464346
(2R)-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 51927197

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-thiophen-2-ylethanol?
The IUPAC name of (1S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-thiophen-2-ylethanol (CID 93240301) is (1S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-thiophen-2-ylethanol.
What is the SMILES notation for (1S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-thiophen-2-ylethanol?
The canonical SMILES for (1S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-thiophen-2-ylethanol is COc1ccc([C@H]2CCCN2C[C@H](O)c2cccs2)c(OC)c1.
What is the InChIKey of (1S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-thiophen-2-ylethanol?
The InChIKey is WSSSDVNRQADDTO-CVEARBPZSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-21-13-7-8-14(17(11-13)22-2)15-5-3-9-19(15)12-16(20)18-6-4-10-23-18/h4,6-8,10-11,15-16,20H,3,5,9,12H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (1S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-thiophen-2-ylethanol?
(1S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-thiophen-2-ylethanol has a molecular weight of 333.45 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-thiophen-2-ylethanol is sourced from PubChem (CID 93240301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).