bis[1-(1-benzothiophen-2-yl)pyrrolidin-3-yl]methanone

C25H24N2OS2 — CID 174944991

IUPACbis[1-(1-benzothiophen-2-yl)pyrrolidin-3-yl]methanone
SMILESO=C(C1CCN(c2cc3ccccc3s2)C1)C1CCN(c2cc3ccccc3s2)C1
InChIInChI=1S/C25H24N2OS2/c28-25(19-9-11-26(15-19)23-13-17-5-1-3-7-21(17)29-23)20-10-12-27(16-20)24-14-18-6-2-4-8-22(18)30-24/h1-8,13-14,19-20H,9-12,15-16H2
InChIKeyKAJJHELPNSIBHM-UHFFFAOYSA-N
MW432.61 g/mol
LogP6.04
Rot. Bonds4

About bis[1-(1-benzothiophen-2-yl)pyrrolidin-3-yl]methanone

bis[1-(1-benzothiophen-2-yl)pyrrolidin-3-yl]methanone (PubChem CID 174944991) has the molecular formula C25H24N2OS2 and a molecular weight of 432.61 g/mol. Its IUPAC name is bis[1-(1-benzothiophen-2-yl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Namebis[1-(1-benzothiophen-2-yl)pyrrolidin-3-yl]methanone
PubChem CID174944991
Molecular FormulaC25H24N2OS2
Molecular Weight432.61 g/mol
Exact Mass432.13
IUPAC Namebis[1-(1-benzothiophen-2-yl)pyrrolidin-3-yl]methanone
SMILESO=C(C1CCN(c2cc3ccccc3s2)C1)C1CCN(c2cc3ccccc3s2)C1
InChIInChI=1S/C25H24N2OS2/c28-25(19-9-11-26(15-19)23-13-17-5-1-3-7-21(17)29-23)20-10-12-27(16-20)24-14-18-6-2-4-8-22(18)30-24/h1-8,13-14,19-20H,9-12,15-16H2
InChIKeyKAJJHELPNSIBHM-UHFFFAOYSA-N
XLogP6.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze bis[1-(1-benzothiophen-2-yl)pyrrolidin-3-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

1-(1-benzothiophen-2-yl)aziridine
CID 14339463
1-[1-benzothiophen-2-yl(carboxy)methyl]piperidine-4-carboxylic acid
CID 134701118
1-(1-benzothiophene-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741898
1-(1-benzothiophen-2-ylmethyl)piperidine-3-carboxylic acid
CID 4313757
(2R)-1-(1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 51888539
1-[6-(1-benzothiophen-2-yl)quinolin-2-yl]piperidine-4-carboxylic acid
CID 174215132
1-(1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 78804876
methyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate
CID 78919503
1-benzothiophen-2-yl-(4-hydroxypiperidin-1-yl)methanone
CID 43393418
1-naphthalen-2-ylpyrrolidine-3-carboxamide
CID 123803254
N-(1-benzothiophen-2-yl)cyclooctanecarboxamide
CID 150772406
1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403286

Frequently Asked Questions

What is the IUPAC name of bis[1-(1-benzothiophen-2-yl)pyrrolidin-3-yl]methanone?
The IUPAC name of bis[1-(1-benzothiophen-2-yl)pyrrolidin-3-yl]methanone (CID 174944991) is bis[1-(1-benzothiophen-2-yl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for bis[1-(1-benzothiophen-2-yl)pyrrolidin-3-yl]methanone?
The canonical SMILES for bis[1-(1-benzothiophen-2-yl)pyrrolidin-3-yl]methanone is O=C(C1CCN(c2cc3ccccc3s2)C1)C1CCN(c2cc3ccccc3s2)C1.
What is the InChIKey of bis[1-(1-benzothiophen-2-yl)pyrrolidin-3-yl]methanone?
The InChIKey is KAJJHELPNSIBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2OS2/c28-25(19-9-11-26(15-19)23-13-17-5-1-3-7-21(17)29-23)20-10-12-27(16-20)24-14-18-6-2-4-8-22(18)30-24/h1-8,13-14,19-20H,9-12,15-16H2.
What are the key properties of bis[1-(1-benzothiophen-2-yl)pyrrolidin-3-yl]methanone?
bis[1-(1-benzothiophen-2-yl)pyrrolidin-3-yl]methanone has a molecular weight of 432.61 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(1-benzothiophen-2-yl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 174944991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).