1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-5'-ylethanone

C23H28N2O4S — CID 10502664

About 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-5'-ylethanone

1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-5'-ylethanone (PubChem CID 10502664) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-5'-ylethanone.

Molecular Properties

• Compound Name: 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-5'-ylethanone
• PubChem CID: 10502664
• Molecular Formula: C23H28N2O4S
• Molecular Weight: 428.55 g/mol
• Exact Mass: 428.18
• IUPAC Name: 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-5'-ylethanone
• SMILES: COc1ccccc1N1CCN(C(=O)CC2CCc3sccc3C23OCCO3)CC1
• InChI: InChI=1S/C23H28N2O4S/c1-27-20-5-3-2-4-19(20)24-9-11-25(12-10-24)22(26)16-17-6-7-21-18(8-15-30-21)23(17)28-13-14-29-23/h2-5,8,15,17H,6-7,9-14,16H2,1H3
• InChIKey: SMZWPMRSTAJDRP-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 51.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.55
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-5'-ylethanone?

The IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-5'-ylethanone (CID 10502664) is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-5'-ylethanone.

What is the SMILES notation for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-5'-ylethanone?

The canonical SMILES for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-5'-ylethanone is COc1ccccc1N1CCN(C(=O)CC2CCc3sccc3C23OCCO3)CC1.

What is the InChIKey of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-5'-ylethanone?

The InChIKey is SMZWPMRSTAJDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-27-20-5-3-2-4-19(20)24-9-11-25(12-10-24)22(26)16-17-6-7-21-18(8-15-30-21)23(17)28-13-14-29-23/h2-5,8,15,17H,6-7,9-14,16H2,1H3.

What are the key properties of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-5'-ylethanone?

1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-5'-ylethanone has a molecular weight of 428.55 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-5'-ylethanone is sourced from PubChem (CID 10502664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).