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

C15H21NO3S — CID 178102736

IUPAC(3S)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCOc1ccc2c(c1)[C@H](C[C@H]1CCCN1C)CS2(=O)=O
InChIInChI=1S/C15H21NO3S/c1-16-7-3-4-12(16)8-11-10-20(17,18)15-6-5-13(19-2)9-14(11)15/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3/t11-,12-/m1/s1
InChIKeyDDQQQZOFVNVYKZ-VXGBXAGGSA-N
MW295.40 g/mol
LogP2.05
Rot. Bonds3

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

(3S)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 178102736) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (3S)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name(3S)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID178102736
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(3S)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCOc1ccc2c(c1)[C@H](C[C@H]1CCCN1C)CS2(=O)=O
InChIInChI=1S/C15H21NO3S/c1-16-7-3-4-12(16)8-11-10-20(17,18)15-6-5-13(19-2)9-14(11)15/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3/t11-,12-/m1/s1
InChIKeyDDQQQZOFVNVYKZ-VXGBXAGGSA-N
XLogP2.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of (3S)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 178102736) is (3S)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for (3S)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for (3S)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is COc1ccc2c(c1)[C@H](C[C@H]1CCCN1C)CS2(=O)=O.
What is the InChIKey of (3S)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is DDQQQZOFVNVYKZ-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-16-7-3-4-12(16)8-11-10-20(17,18)15-6-5-13(19-2)9-14(11)15/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (3S)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
(3S)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 295.40 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methoxy-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 178102736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).