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

C19H20ClNS — CID 12694077

IUPAC1-(4-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine]
SMILESCN1CCC2(CC1)SC(c1ccc(Cl)cc1)c1ccccc12
InChIInChI=1S/C19H20ClNS/c1-21-12-10-19(11-13-21)17-5-3-2-4-16(17)18(22-19)14-6-8-15(20)9-7-14/h2-9,18H,10-13H2,1H3
InChIKeyMGVAJZMTXRQJPS-UHFFFAOYSA-N
MW329.90 g/mol
LogP5.10
Rot. Bonds1

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

1-(4-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] (PubChem CID 12694077) has the molecular formula C19H20ClNS and a molecular weight of 329.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine].

Molecular Properties

Compound Name1-(4-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine]
PubChem CID12694077
Molecular FormulaC19H20ClNS
Molecular Weight329.90 g/mol
Exact Mass329.10
IUPAC Name1-(4-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine]
SMILESCN1CCC2(CC1)SC(c1ccc(Cl)cc1)c1ccccc12
InChIInChI=1S/C19H20ClNS/c1-21-12-10-19(11-13-21)17-5-3-2-4-16(17)18(22-19)14-6-8-15(20)9-7-14/h2-9,18H,10-13H2,1H3
InChIKeyMGVAJZMTXRQJPS-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine]?
The IUPAC name of 1-(4-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] (CID 12694077) is 1-(4-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine].
What is the SMILES notation for 1-(4-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine]?
The canonical SMILES for 1-(4-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] is CN1CCC2(CC1)SC(c1ccc(Cl)cc1)c1ccccc12.
What is the InChIKey of 1-(4-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine]?
The InChIKey is MGVAJZMTXRQJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNS/c1-21-12-10-19(11-13-21)17-5-3-2-4-16(17)18(22-19)14-6-8-15(20)9-7-14/h2-9,18H,10-13H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine]?
1-(4-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-(4-chlorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine] is sourced from PubChem (CID 12694077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).