1-[3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine

C27H32N2S — CID 118714012

IUPAC1-[3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine
SMILESC1=C(Cc2ccccc2)CCN(CCC(c2csc3ccccc23)N2CCCC2)C1
InChIInChI=1S/C27H32N2S/c1-2-8-22(9-3-1)20-23-12-17-28(18-13-23)19-14-26(29-15-6-7-16-29)25-21-30-27-11-5-4-10-24(25)27/h1-5,8-12,21,26H,6-7,13-20H2
InChIKeyWWEXFJSAHWQFBA-UHFFFAOYSA-N
MW416.63 g/mol
LogP6.30
Rot. Bonds7

About 1-[3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine

1-[3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine (PubChem CID 118714012) has the molecular formula C27H32N2S and a molecular weight of 416.63 g/mol. Its IUPAC name is 1-[3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine
PubChem CID118714012
Molecular FormulaC27H32N2S
Molecular Weight416.63 g/mol
Exact Mass416.23
IUPAC Name1-[3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine
SMILESC1=C(Cc2ccccc2)CCN(CCC(c2csc3ccccc23)N2CCCC2)C1
InChIInChI=1S/C27H32N2S/c1-2-8-22(9-3-1)20-23-12-17-28(18-13-23)19-14-26(29-15-6-7-16-29)25-21-30-27-11-5-4-10-24(25)27/h1-5,8-12,21,26H,6-7,13-20H2
InChIKeyWWEXFJSAHWQFBA-UHFFFAOYSA-N
XLogP6.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine with MolForge

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Related Compounds

Btcp
CID 123692
1-(1-Benzo[b]thiophen-2-yl-cyclohexyl)-azepane
CID 398369
1-(1-(2-Benzo(b)thienyl)cyclohexyl)pyrrolidine
CID 192370
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-dimethyl-amine
CID 398363
Thionaphthene, 2-[1-(1-pyrrolidyl)cycloheptyl]-
CID 398371
Thionaphthene, 2-[1-(1-piperidyl)cyclopentyl]-
CID 398418
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-dibutyl-amine
CID 439053
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-diethyl-amine
CID 618551
1-(1-Benzothien-3-ylmethyl)piperidine
CID 832487
N,N-dimethyl-2-(2-phenyl-1-benzothiophen-3-yl)ethanamine
CID 12412189
3-(1-benzothiophen-3-yl)-N,N-dimethyl-3-pyrrolidin-1-ylpropan-1-amine
CID 54767413
3-(1-benzothiophen-2-yl)-N,N-dimethyl-3-pyrrolidin-1-ylpropan-1-amine
CID 54767576

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine (CID 118714012) is 1-[3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine is C1=C(Cc2ccccc2)CCN(CCC(c2csc3ccccc23)N2CCCC2)C1.
What is the InChIKey of 1-[3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine?
The InChIKey is WWEXFJSAHWQFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2S/c1-2-8-22(9-3-1)20-23-12-17-28(18-13-23)19-14-26(29-15-6-7-16-29)25-21-30-27-11-5-4-10-24(25)27/h1-5,8-12,21,26H,6-7,13-20H2.
What are the key properties of 1-[3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine?
1-[3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine has a molecular weight of 416.63 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropyl]-4-benzyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 118714012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).