1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine];hydrochloride

C20H24ClNS — CID 3078833

IUPAC1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine];hydrochloride
SMILESCc1ccccc1C1c2ccccc2SC12CCN(C)CC2.Cl
InChIInChI=1S/C20H23NS.ClH/c1-15-7-3-4-8-16(15)19-17-9-5-6-10-18(17)22-20(19)11-13-21(2)14-12-20;/h3-10,19H,11-14H2,1-2H3;1H
InChIKeyPMTCRUKCWZBBIG-UHFFFAOYSA-N
MW345.94 g/mol
LogP5.12
Rot. Bonds1

About 1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine];hydrochloride

1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine];hydrochloride (PubChem CID 3078833) has the molecular formula C20H24ClNS and a molecular weight of 345.94 g/mol. Its IUPAC name is 1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine];hydrochloride.

Molecular Properties

Compound Name1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine];hydrochloride
PubChem CID3078833
Molecular FormulaC20H24ClNS
Molecular Weight345.94 g/mol
Exact Mass345.13
IUPAC Name1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine];hydrochloride
SMILESCc1ccccc1C1c2ccccc2SC12CCN(C)CC2.Cl
InChIInChI=1S/C20H23NS.ClH/c1-15-7-3-4-8-16(15)19-17-9-5-6-10-18(17)22-20(19)11-13-21(2)14-12-20;/h3-10,19H,11-14H2,1-2H3;1H
InChIKeyPMTCRUKCWZBBIG-UHFFFAOYSA-N
XLogP5.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.94
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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cis-Dothiepin hydrochloride
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4-Benzyl-1-(2-phenylsulfanyl-ethyl)-piperidine
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Frequently Asked Questions

What is the IUPAC name of 1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine];hydrochloride?
The IUPAC name of 1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine];hydrochloride (CID 3078833) is 1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine];hydrochloride.
What is the SMILES notation for 1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine];hydrochloride?
The canonical SMILES for 1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine];hydrochloride is Cc1ccccc1C1c2ccccc2SC12CCN(C)CC2.Cl.
What is the InChIKey of 1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine];hydrochloride?
The InChIKey is PMTCRUKCWZBBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NS.ClH/c1-15-7-3-4-8-16(15)19-17-9-5-6-10-18(17)22-20(19)11-13-21(2)14-12-20;/h3-10,19H,11-14H2,1-2H3;1H.
What are the key properties of 1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine];hydrochloride?
1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine];hydrochloride has a molecular weight of 345.94 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine];hydrochloride is sourced from PubChem (CID 3078833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).