1'-benzylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine]

C18H21NS — CID 90667191

IUPAC1'-benzylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine]
SMILESc1ccc(CN2CCC3(CCCc4sccc43)C2)cc1
InChIInChI=1S/C18H21NS/c1-2-5-15(6-3-1)13-19-11-10-18(14-19)9-4-7-17-16(18)8-12-20-17/h1-3,5-6,8,12H,4,7,9-11,13-14H2
InChIKeyOWPVMAGMWADQFI-UHFFFAOYSA-N
MW283.44 g/mol
LogP4.23
Rot. Bonds2

About 1'-benzylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine]

1'-benzylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine] (PubChem CID 90667191) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is 1'-benzylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine].

Molecular Properties

Compound Name1'-benzylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine]
PubChem CID90667191
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC Name1'-benzylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine]
SMILESc1ccc(CN2CCC3(CCCc4sccc43)C2)cc1
InChIInChI=1S/C18H21NS/c1-2-5-15(6-3-1)13-19-11-10-18(14-19)9-4-7-17-16(18)8-12-20-17/h1-3,5-6,8,12H,4,7,9-11,13-14H2
InChIKeyOWPVMAGMWADQFI-UHFFFAOYSA-N
XLogP4.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-benzylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine]?
The IUPAC name of 1'-benzylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine] (CID 90667191) is 1'-benzylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine].
What is the SMILES notation for 1'-benzylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine]?
The canonical SMILES for 1'-benzylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine] is c1ccc(CN2CCC3(CCCc4sccc43)C2)cc1.
What is the InChIKey of 1'-benzylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine]?
The InChIKey is OWPVMAGMWADQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS/c1-2-5-15(6-3-1)13-19-11-10-18(14-19)9-4-7-17-16(18)8-12-20-17/h1-3,5-6,8,12H,4,7,9-11,13-14H2.
What are the key properties of 1'-benzylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine]?
1'-benzylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine] has a molecular weight of 283.44 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-pyrrolidine] is sourced from PubChem (CID 90667191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).