2'-(2-methylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine]

C15H23NS — CID 55122150

IUPAC2'-(2-methylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine]
SMILESCC(C)CC1NCCC12CCCc1sccc12
InChIInChI=1S/C15H23NS/c1-11(2)10-14-15(7-8-16-14)6-3-4-13-12(15)5-9-17-13/h5,9,11,14,16H,3-4,6-8,10H2,1-2H3
InChIKeyXYDOVOUSKMKXDK-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.73
Rot. Bonds2

About 2'-(2-methylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine]

2'-(2-methylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine] (PubChem CID 55122150) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is 2'-(2-methylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine].

Molecular Properties

Compound Name2'-(2-methylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine]
PubChem CID55122150
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name2'-(2-methylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine]
SMILESCC(C)CC1NCCC12CCCc1sccc12
InChIInChI=1S/C15H23NS/c1-11(2)10-14-15(7-8-16-14)6-3-4-13-12(15)5-9-17-13/h5,9,11,14,16H,3-4,6-8,10H2,1-2H3
InChIKeyXYDOVOUSKMKXDK-UHFFFAOYSA-N
XLogP3.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2'-(2-methylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine]?
The IUPAC name of 2'-(2-methylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine] (CID 55122150) is 2'-(2-methylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine].
What is the SMILES notation for 2'-(2-methylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine]?
The canonical SMILES for 2'-(2-methylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine] is CC(C)CC1NCCC12CCCc1sccc12.
What is the InChIKey of 2'-(2-methylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine]?
The InChIKey is XYDOVOUSKMKXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-11(2)10-14-15(7-8-16-14)6-3-4-13-12(15)5-9-17-13/h5,9,11,14,16H,3-4,6-8,10H2,1-2H3.
What are the key properties of 2'-(2-methylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine]?
2'-(2-methylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine] has a molecular weight of 249.42 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2-methylpropyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine] is sourced from PubChem (CID 55122150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).