3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-propan-2-yloxy-2,3-dihydro-1-benzothiophene 1-oxide

C17H25NO2S — CID 178102811

IUPAC3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-propan-2-yloxy-2,3-dihydro-1-benzothiophene 1-oxide
SMILESCC(C)Oc1ccc2c(c1)C(C[C@H]1CCCN1C)CS2=O
InChIInChI=1S/C17H25NO2S/c1-12(2)20-15-6-7-17-16(10-15)13(11-21(17)19)9-14-5-4-8-18(14)3/h6-7,10,12-14H,4-5,8-9,11H2,1-3H3/t13?,14-,21?/m1/s1
InChIKeyPOOLQCAMVMRPHX-YZGUTLMUSA-N
MW307.46 g/mol
LogP3.16
Rot. Bonds4

About 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-propan-2-yloxy-2,3-dihydro-1-benzothiophene 1-oxide

3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-propan-2-yloxy-2,3-dihydro-1-benzothiophene 1-oxide (PubChem CID 178102811) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-propan-2-yloxy-2,3-dihydro-1-benzothiophene 1-oxide.

Molecular Properties

Compound Name3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-propan-2-yloxy-2,3-dihydro-1-benzothiophene 1-oxide
PubChem CID178102811
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-propan-2-yloxy-2,3-dihydro-1-benzothiophene 1-oxide
SMILESCC(C)Oc1ccc2c(c1)C(C[C@H]1CCCN1C)CS2=O
InChIInChI=1S/C17H25NO2S/c1-12(2)20-15-6-7-17-16(10-15)13(11-21(17)19)9-14-5-4-8-18(14)3/h6-7,10,12-14H,4-5,8-9,11H2,1-3H3/t13?,14-,21?/m1/s1
InChIKeyPOOLQCAMVMRPHX-YZGUTLMUSA-N
XLogP3.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-methyl-2-[(6-propan-2-yloxy-2,3-dihydro-1H-inden-1-yl)methyl]pyrrolidine
CID 178102733
(2R)-1-methyl-2-[[(1R)-6-propan-2-yloxy-2,3-dihydro-1H-inden-1-yl]methyl]pyrrolidine
CID 178102473
(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
2-[(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine
CID 178102472
(2R)-2-[[(1S)-6-(2-methoxyethoxy)-2,3-dihydro-1H-inden-1-yl]methyl]-1-methylpyrrolidine
CID 178102376
2-[[6-(2-methoxyethoxy)-2,3-dihydro-1H-inden-1-yl]methyl]-1-methylpyrrolidine
CID 178102576
5-(2-methoxyethoxy)-3-[(1-methylpyrrolidin-2-yl)methyl]-2,3-dihydro-1H-indole
CID 169244438
2-[2-(1-methylpiperidin-2-yl)ethyl]-4-propan-2-yloxyaniline
CID 20560104
methylidene-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-indol-5-yl]oxy]-λ3-iodane
CID 169244522
(2R)-1-methyl-2-[[(1S)-7-propan-2-yloxy-2,3-dihydro-1H-inden-1-yl]methyl]pyrrolidine
CID 178102711
N-methyl-2-[2-(1-methylpiperidin-2-yl)ethyl]-4-propan-2-yloxyaniline
CID 20560061

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-propan-2-yloxy-2,3-dihydro-1-benzothiophene 1-oxide?
The IUPAC name of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-propan-2-yloxy-2,3-dihydro-1-benzothiophene 1-oxide (CID 178102811) is 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-propan-2-yloxy-2,3-dihydro-1-benzothiophene 1-oxide.
What is the SMILES notation for 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-propan-2-yloxy-2,3-dihydro-1-benzothiophene 1-oxide?
The canonical SMILES for 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-propan-2-yloxy-2,3-dihydro-1-benzothiophene 1-oxide is CC(C)Oc1ccc2c(c1)C(C[C@H]1CCCN1C)CS2=O.
What is the InChIKey of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-propan-2-yloxy-2,3-dihydro-1-benzothiophene 1-oxide?
The InChIKey is POOLQCAMVMRPHX-YZGUTLMUSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-12(2)20-15-6-7-17-16(10-15)13(11-21(17)19)9-14-5-4-8-18(14)3/h6-7,10,12-14H,4-5,8-9,11H2,1-3H3/t13?,14-,21?/m1/s1.
What are the key properties of 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-propan-2-yloxy-2,3-dihydro-1-benzothiophene 1-oxide?
3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-propan-2-yloxy-2,3-dihydro-1-benzothiophene 1-oxide has a molecular weight of 307.46 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-propan-2-yloxy-2,3-dihydro-1-benzothiophene 1-oxide is sourced from PubChem (CID 178102811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).