(2R)-2-[[(3S)-4-cyclopropyl-2,3-dihydro-1-benzothiophen-3-yl]methyl]-1-methylpyrrolidine

C17H23NS — CID 178102683

IUPAC(2R)-2-[[(3S)-4-cyclopropyl-2,3-dihydro-1-benzothiophen-3-yl]methyl]-1-methylpyrrolidine
SMILESCN1CCC[C@@H]1C[C@@H]1CSc2cccc(C3CC3)c21
InChIInChI=1S/C17H23NS/c1-18-9-3-4-14(18)10-13-11-19-16-6-2-5-15(17(13)16)12-7-8-12/h2,5-6,12-14H,3-4,7-11H2,1H3/t13-,14-/m1/s1
InChIKeyZITLRDPYUQUJSU-ZIAGYGMSSA-N
MW273.44 g/mol
LogP4.24
Rot. Bonds3

About (2R)-2-[[(3S)-4-cyclopropyl-2,3-dihydro-1-benzothiophen-3-yl]methyl]-1-methylpyrrolidine

(2R)-2-[[(3S)-4-cyclopropyl-2,3-dihydro-1-benzothiophen-3-yl]methyl]-1-methylpyrrolidine (PubChem CID 178102683) has the molecular formula C17H23NS and a molecular weight of 273.44 g/mol. Its IUPAC name is (2R)-2-[[(3S)-4-cyclopropyl-2,3-dihydro-1-benzothiophen-3-yl]methyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name(2R)-2-[[(3S)-4-cyclopropyl-2,3-dihydro-1-benzothiophen-3-yl]methyl]-1-methylpyrrolidine
PubChem CID178102683
Molecular FormulaC17H23NS
Molecular Weight273.44 g/mol
Exact Mass273.16
IUPAC Name(2R)-2-[[(3S)-4-cyclopropyl-2,3-dihydro-1-benzothiophen-3-yl]methyl]-1-methylpyrrolidine
SMILESCN1CCC[C@@H]1C[C@@H]1CSc2cccc(C3CC3)c21
InChIInChI=1S/C17H23NS/c1-18-9-3-4-14(18)10-13-11-19-16-6-2-5-15(17(13)16)12-7-8-12/h2,5-6,12-14H,3-4,7-11H2,1H3/t13-,14-/m1/s1
InChIKeyZITLRDPYUQUJSU-ZIAGYGMSSA-N
XLogP4.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-methylpyrrolidine
CID 178102510
2-[(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine
CID 178102472
2-[(5,6-dimethoxy-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine
CID 178102820
(2R)-1-methyl-2-[[5-(oxan-4-yl)-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine
CID 178102625
(2R)-2-[[5-(cyclopropylmethoxy)-2,3-dihydro-1-benzothiophen-3-yl]methyl]-1-methylpyrrolidine
CID 178102579
(2R)-1-methyl-2-[[(3R)-5-thiophen-3-yl-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine
CID 178102520
(2R)-2-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]-1-methylpyrrolidine
CID 178102515
3-[(1-methylpyrrolidin-2-yl)methyl]-2,3-dihydro-1H-indol-4-ol
CID 78358010
1-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2,3-dihydroindol-4-ol
CID 169244496
3-[(1-methylpyrrolidin-2-yl)methyl]-1-propan-2-yl-2,3-dihydroindol-4-ol
CID 169244381
(2R)-1-methyl-2-[[(1R)-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]methyl]pyrrolidine
CID 178102594
2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine
CID 80668670

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S)-4-cyclopropyl-2,3-dihydro-1-benzothiophen-3-yl]methyl]-1-methylpyrrolidine?
The IUPAC name of (2R)-2-[[(3S)-4-cyclopropyl-2,3-dihydro-1-benzothiophen-3-yl]methyl]-1-methylpyrrolidine (CID 178102683) is (2R)-2-[[(3S)-4-cyclopropyl-2,3-dihydro-1-benzothiophen-3-yl]methyl]-1-methylpyrrolidine.
What is the SMILES notation for (2R)-2-[[(3S)-4-cyclopropyl-2,3-dihydro-1-benzothiophen-3-yl]methyl]-1-methylpyrrolidine?
The canonical SMILES for (2R)-2-[[(3S)-4-cyclopropyl-2,3-dihydro-1-benzothiophen-3-yl]methyl]-1-methylpyrrolidine is CN1CCC[C@@H]1C[C@@H]1CSc2cccc(C3CC3)c21.
What is the InChIKey of (2R)-2-[[(3S)-4-cyclopropyl-2,3-dihydro-1-benzothiophen-3-yl]methyl]-1-methylpyrrolidine?
The InChIKey is ZITLRDPYUQUJSU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H23NS/c1-18-9-3-4-14(18)10-13-11-19-16-6-2-5-15(17(13)16)12-7-8-12/h2,5-6,12-14H,3-4,7-11H2,1H3/t13-,14-/m1/s1.
What are the key properties of (2R)-2-[[(3S)-4-cyclopropyl-2,3-dihydro-1-benzothiophen-3-yl]methyl]-1-methylpyrrolidine?
(2R)-2-[[(3S)-4-cyclopropyl-2,3-dihydro-1-benzothiophen-3-yl]methyl]-1-methylpyrrolidine has a molecular weight of 273.44 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S)-4-cyclopropyl-2,3-dihydro-1-benzothiophen-3-yl]methyl]-1-methylpyrrolidine is sourced from PubChem (CID 178102683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).