1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride

C24H35ClIN3OS — CID 69099246

About 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride

1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride (PubChem CID 69099246) has the molecular formula C24H35ClIN3OS and a molecular weight of 575.99 g/mol. Its IUPAC name is 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride
• PubChem CID: 69099246
• Molecular Formula: C24H35ClIN3OS
• Molecular Weight: 575.99 g/mol
• Exact Mass: 575.12
• IUPAC Name: 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride
• SMILES: Cl.O=C1C(CCCCI)CCN1CCCCN1CCN(c2cccc3sccc23)CC1
• InChI: InChI=1S/C24H34IN3OS.ClH/c25-11-2-1-6-20-9-14-28(24(20)29)13-4-3-12-26-15-17-27(18-16-26)22-7-5-8-23-21(22)10-19-30-23;/h5,7-8,10,19-20H,1-4,6,9,11-18H2;1H
• InChIKey: OUUVXRRWJQNSEE-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 26.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.99
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride?

The IUPAC name of 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride (CID 69099246) is 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride.

What is the SMILES notation for 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride?

The canonical SMILES for 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride is Cl.O=C1C(CCCCI)CCN1CCCCN1CCN(c2cccc3sccc23)CC1.

What is the InChIKey of 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride?

The InChIKey is OUUVXRRWJQNSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34IN3OS.ClH/c25-11-2-1-6-20-9-14-28(24(20)29)13-4-3-12-26-15-17-27(18-16-26)22-7-5-8-23-21(22)10-19-30-23;/h5,7-8,10,19-20H,1-4,6,9,11-18H2;1H.

What are the key properties of 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride?

1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 575.99 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3-(4-iodobutyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 69099246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).