(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-[(2S)-pyrrolidin-2-yl]methanol

C16H21NOS — CID 57110160

IUPAC(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-[(2S)-pyrrolidin-2-yl]methanol
SMILESCCc1sc2c([C@@H](O)[C@@H]3CCCN3)cccc2c1C
InChIInChI=1S/C16H21NOS/c1-3-14-10(2)11-6-4-7-12(16(11)19-14)15(18)13-8-5-9-17-13/h4,6-7,13,15,17-18H,3,5,8-9H2,1-2H3/t13-,15+/m0/s1
InChIKeyZBEOFTGUHAWLGB-DZGCQCFKSA-N
MW275.42 g/mol
LogP3.56
Rot. Bonds3

About (R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-[(2S)-pyrrolidin-2-yl]methanol

(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 57110160) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is (R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-[(2S)-pyrrolidin-2-yl]methanol
PubChem CID57110160
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-[(2S)-pyrrolidin-2-yl]methanol
SMILESCCc1sc2c([C@@H](O)[C@@H]3CCCN3)cccc2c1C
InChIInChI=1S/C16H21NOS/c1-3-14-10(2)11-6-4-7-12(16(11)19-14)15(18)13-8-5-9-17-13/h4,6-7,13,15,17-18H,3,5,8-9H2,1-2H3/t13-,15+/m0/s1
InChIKeyZBEOFTGUHAWLGB-DZGCQCFKSA-N
XLogP3.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methylphenyl)-[(2R)-pyrrolidin-2-yl]methanol
CID 164654197
(2-chlorophenyl)-pyrrolidin-2-ylmethanol;propane
CID 142544047
(R)-(2,3-difluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 148871488
(2-methoxy-5-methylphenyl)-pyrrolidin-2-ylmethanol
CID 64866825
2-[azepan-2-yl(hydroxy)methyl]phenol
CID 84686926
2-[fluoro(naphthalen-1-yl)methyl]pyrrolidine
CID 106640343
(2,5-diethylphenyl)-pyrrolidin-2-ylmethanol
CID 64866398
2-(5-ethylthiophen-2-yl)-1-pyrrolidin-2-ylethanol
CID 106639830
(2-chlorothiophen-3-yl)-pyrrolidin-2-ylmethanol
CID 130713187
isoquinolin-5-yl(piperidin-2-yl)methanol
CID 106634641
(2,5-diethylphenyl)-piperidin-2-ylmethanol
CID 64866605
(2-methyl-1H-indol-3-yl)-pyrrolidin-2-ylmethanol
CID 64868312

Frequently Asked Questions

What is the IUPAC name of (R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-[(2S)-pyrrolidin-2-yl]methanol?
The IUPAC name of (R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-[(2S)-pyrrolidin-2-yl]methanol (CID 57110160) is (R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-[(2S)-pyrrolidin-2-yl]methanol.
What is the SMILES notation for (R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-[(2S)-pyrrolidin-2-yl]methanol?
The canonical SMILES for (R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-[(2S)-pyrrolidin-2-yl]methanol is CCc1sc2c([C@@H](O)[C@@H]3CCCN3)cccc2c1C.
What is the InChIKey of (R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-[(2S)-pyrrolidin-2-yl]methanol?
The InChIKey is ZBEOFTGUHAWLGB-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H21NOS/c1-3-14-10(2)11-6-4-7-12(16(11)19-14)15(18)13-8-5-9-17-13/h4,6-7,13,15,17-18H,3,5,8-9H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-[(2S)-pyrrolidin-2-yl]methanol?
(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 275.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 57110160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).