1-(2-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine]

C19H20ClNS — CID 12694073

IUPAC1-(2-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine]
SMILESCN1CCC2(CC1)SC(c1ccccc1Cl)c1ccccc12
InChIInChI=1S/C19H20ClNS/c1-21-12-10-19(11-13-21)16-8-4-2-6-14(16)18(22-19)15-7-3-5-9-17(15)20/h2-9,18H,10-13H2,1H3
InChIKeyOQUABUJYMPEQKD-UHFFFAOYSA-N
MW329.90 g/mol
LogP5.10
Rot. Bonds1

About 1-(2-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine]

1-(2-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] (PubChem CID 12694073) has the molecular formula C19H20ClNS and a molecular weight of 329.90 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine].

Molecular Properties

Compound Name1-(2-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine]
PubChem CID12694073
Molecular FormulaC19H20ClNS
Molecular Weight329.90 g/mol
Exact Mass329.10
IUPAC Name1-(2-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine]
SMILESCN1CCC2(CC1)SC(c1ccccc1Cl)c1ccccc12
InChIInChI=1S/C19H20ClNS/c1-21-12-10-19(11-13-21)16-8-4-2-6-14(16)18(22-19)15-7-3-5-9-17(15)20/h2-9,18H,10-13H2,1H3
InChIKeyOQUABUJYMPEQKD-UHFFFAOYSA-N
XLogP5.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.90
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine]?
The IUPAC name of 1-(2-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] (CID 12694073) is 1-(2-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine].
What is the SMILES notation for 1-(2-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine]?
The canonical SMILES for 1-(2-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] is CN1CCC2(CC1)SC(c1ccccc1Cl)c1ccccc12.
What is the InChIKey of 1-(2-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine]?
The InChIKey is OQUABUJYMPEQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNS/c1-21-12-10-19(11-13-21)16-8-4-2-6-14(16)18(22-19)15-7-3-5-9-17(15)20/h2-9,18H,10-13H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine]?
1-(2-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] has a molecular weight of 329.90 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] is sourced from PubChem (CID 12694073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).