2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione

C27H27N3O5S — CID 42167455

About 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione

2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione (PubChem CID 42167455) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 42167455
• Molecular Formula: C27H27N3O5S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.17
• IUPAC Name: 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
• SMILES: COc1cccc(CN2C(=O)c3cccc(N4CCN(C(=O)c5sccc5C)CC4)c3C2=O)c1OC
• InChI: InChI=1S/C27H27N3O5S/c1-17-10-15-36-24(17)27(33)29-13-11-28(12-14-29)20-8-5-7-19-22(20)26(32)30(25(19)31)16-18-6-4-9-21(34-2)23(18)35-3/h4-10,15H,11-14,16H2,1-3H3
• InChIKey: KKRLRHCTQSFVNJ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 79.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione (CID 42167455) is 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione is COc1cccc(CN2C(=O)c3cccc(N4CCN(C(=O)c5sccc5C)CC4)c3C2=O)c1OC.

What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is KKRLRHCTQSFVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-17-10-15-36-24(17)27(33)29-13-11-28(12-14-29)20-8-5-7-19-22(20)26(32)30(25(19)31)16-18-6-4-9-21(34-2)23(18)35-3/h4-10,15H,11-14,16H2,1-3H3.

What are the key properties of 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione?

2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 505.60 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 42167455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).