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

C20H23NS — CID 3078834

IUPAC1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]
SMILESCc1ccccc1C1c2ccccc2SC12CCN(C)CC2
InChIInChI=1S/C20H23NS/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
InChIKeyDLMCNNSJUBHHEO-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.70
Rot. Bonds1

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

1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine] (PubChem CID 3078834) has the molecular formula C20H23NS and a molecular weight of 309.48 g/mol. Its IUPAC name is 1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine].

Molecular Properties

Compound Name1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]
PubChem CID3078834
Molecular FormulaC20H23NS
Molecular Weight309.48 g/mol
Exact Mass309.16
IUPAC Name1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]
SMILESCc1ccccc1C1c2ccccc2SC12CCN(C)CC2
InChIInChI=1S/C20H23NS/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
InChIKeyDLMCNNSJUBHHEO-UHFFFAOYSA-N
XLogP4.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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]?
The IUPAC name of 1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine] (CID 3078834) is 1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine].
What is the SMILES notation for 1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]?
The canonical SMILES for 1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine] is Cc1ccccc1C1c2ccccc2SC12CCN(C)CC2.
What is the InChIKey of 1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]?
The InChIKey is DLMCNNSJUBHHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NS/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.
What are the key properties of 1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]?
1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine] has a molecular weight of 309.48 g/mol, XLogP of 4.70, 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] is sourced from PubChem (CID 3078834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).