3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1,3-thiazol-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide

C17H20N2O2S2 — CID 178102599

IUPAC3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1,3-thiazol-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCN1CCC[C@@H]1CC1CS(=O)(=O)c2ccc(-c3cscn3)cc21
InChIInChI=1S/C17H20N2O2S2/c1-19-6-2-3-14(19)7-13-10-23(20,21)17-5-4-12(8-15(13)17)16-9-22-11-18-16/h4-5,8-9,11,13-14H,2-3,6-7,10H2,1H3/t13?,14-/m1/s1
InChIKeyZLQWAGXJYZCFQS-ARLHGKGLSA-N
MW348.49 g/mol
LogP3.17
Rot. Bonds3

About 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1,3-thiazol-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide

3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1,3-thiazol-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 178102599) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1,3-thiazol-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1,3-thiazol-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID178102599
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Name3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1,3-thiazol-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCN1CCC[C@@H]1CC1CS(=O)(=O)c2ccc(-c3cscn3)cc21
InChIInChI=1S/C17H20N2O2S2/c1-19-6-2-3-14(19)7-13-10-23(20,21)17-5-4-12(8-15(13)17)16-9-22-11-18-16/h4-5,8-9,11,13-14H,2-3,6-7,10H2,1H3/t13?,14-/m1/s1
InChIKeyZLQWAGXJYZCFQS-ARLHGKGLSA-N
XLogP3.17
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 178102614
(3R)-5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 178102406
(3S)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 178102736
(3R)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 178102581
N-methyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1,3-thiazol-4-yl)-1,2-dihydroindol-3-amine
CID 166138442
(2R)-1-methyl-2-[[(3R)-5-thiophen-3-yl-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine
CID 178102520
4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indol-5-yl]-1,2-thiazole
CID 169244402
4-(1-methylpyrrolidin-2-yl)-1,3-thiazole
CID 143153913
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-methylpyrrolidine
CID 178102510
4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole;pentane
CID 145092401
N-[(1-methylpiperidin-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 63829717
(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 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1,3-thiazol-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1,3-thiazol-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 178102599) is 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1,3-thiazol-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1,3-thiazol-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1,3-thiazol-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is CN1CCC[C@@H]1CC1CS(=O)(=O)c2ccc(-c3cscn3)cc21.
What is the InChIKey of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1,3-thiazol-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is ZLQWAGXJYZCFQS-ARLHGKGLSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-19-6-2-3-14(19)7-13-10-23(20,21)17-5-4-12(8-15(13)17)16-9-22-11-18-16/h4-5,8-9,11,13-14H,2-3,6-7,10H2,1H3/t13?,14-/m1/s1.
What are the key properties of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1,3-thiazol-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1,3-thiazol-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 348.49 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(1,3-thiazol-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 178102599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).