(2R)-1-methyl-2-[[(3R)-5-thiophen-3-yl-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine

C18H21NS2 — CID 178102520

IUPAC(2R)-1-methyl-2-[[(3R)-5-thiophen-3-yl-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine
SMILESCN1CCC[C@@H]1C[C@H]1CSc2ccc(-c3ccsc3)cc21
InChIInChI=1S/C18H21NS2/c1-19-7-2-3-16(19)9-15-12-21-18-5-4-13(10-17(15)18)14-6-8-20-11-14/h4-6,8,10-11,15-16H,2-3,7,9,12H2,1H3/t15-,16+/m0/s1
InChIKeyKEQYTCRMXMUQBH-JKSUJKDBSA-N
MW315.51 g/mol
LogP5.09
Rot. Bonds3

About (2R)-1-methyl-2-[[(3R)-5-thiophen-3-yl-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine

(2R)-1-methyl-2-[[(3R)-5-thiophen-3-yl-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine (PubChem CID 178102520) has the molecular formula C18H21NS2 and a molecular weight of 315.51 g/mol. Its IUPAC name is (2R)-1-methyl-2-[[(3R)-5-thiophen-3-yl-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine.

Molecular Properties

Compound Name(2R)-1-methyl-2-[[(3R)-5-thiophen-3-yl-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine
PubChem CID178102520
Molecular FormulaC18H21NS2
Molecular Weight315.51 g/mol
Exact Mass315.11
IUPAC Name(2R)-1-methyl-2-[[(3R)-5-thiophen-3-yl-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine
SMILESCN1CCC[C@@H]1C[C@H]1CSc2ccc(-c3ccsc3)cc21
InChIInChI=1S/C18H21NS2/c1-19-7-2-3-16(19)9-15-12-21-18-5-4-13(10-17(15)18)14-6-8-20-11-14/h4-6,8,10-11,15-16H,2-3,7,9,12H2,1H3/t15-,16+/m0/s1
InChIKeyKEQYTCRMXMUQBH-JKSUJKDBSA-N
XLogP5.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.51
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine
CID 178102472
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-methylpyrrolidine
CID 178102510
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)-2-[[(3S)-4-cyclopropyl-2,3-dihydro-1-benzothiophen-3-yl]methyl]-1-methylpyrrolidine
CID 178102683
4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indol-5-yl]-1,2-thiazole
CID 169244402
3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1,3-thiazol-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 178102599
1-(1-methylpyrrolidin-2-yl)-N-(thiophen-3-ylmethyl)methanamine;hydrochloride
CID 115593273
(3S)-1-propyl-3-(3-thiophen-3-ylphenyl)piperidine
CID 11778702
(2R)-1-methyl-2-[(6-propan-2-yl-2,3-dihydro-1H-inden-1-yl)methyl]pyrrolidine
CID 178102540
(3S)-5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indole
CID 169244473

Frequently Asked Questions

What is the IUPAC name of (2R)-1-methyl-2-[[(3R)-5-thiophen-3-yl-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine?
The IUPAC name of (2R)-1-methyl-2-[[(3R)-5-thiophen-3-yl-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine (CID 178102520) is (2R)-1-methyl-2-[[(3R)-5-thiophen-3-yl-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine.
What is the SMILES notation for (2R)-1-methyl-2-[[(3R)-5-thiophen-3-yl-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine?
The canonical SMILES for (2R)-1-methyl-2-[[(3R)-5-thiophen-3-yl-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine is CN1CCC[C@@H]1C[C@H]1CSc2ccc(-c3ccsc3)cc21.
What is the InChIKey of (2R)-1-methyl-2-[[(3R)-5-thiophen-3-yl-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine?
The InChIKey is KEQYTCRMXMUQBH-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H21NS2/c1-19-7-2-3-16(19)9-15-12-21-18-5-4-13(10-17(15)18)14-6-8-20-11-14/h4-6,8,10-11,15-16H,2-3,7,9,12H2,1H3/t15-,16+/m0/s1.
What are the key properties of (2R)-1-methyl-2-[[(3R)-5-thiophen-3-yl-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine?
(2R)-1-methyl-2-[[(3R)-5-thiophen-3-yl-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine has a molecular weight of 315.51 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-methyl-2-[[(3R)-5-thiophen-3-yl-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine is sourced from PubChem (CID 178102520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).