(3-methoxyphenyl)-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone

C24H27N3O3S — CID 42797403

About (3-methoxyphenyl)-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone

(3-methoxyphenyl)-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone (PubChem CID 42797403) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (3-methoxyphenyl)-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-methoxyphenyl)-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone
• PubChem CID: 42797403
• Molecular Formula: C24H27N3O3S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.18
• IUPAC Name: (3-methoxyphenyl)-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone
• SMILES: C=C(C)Cn1c(C(=O)N2CCN(C(=O)c3cccc(OC)c3)C(C)C2)cc2ccsc21
• InChI: InChI=1S/C24H27N3O3S/c1-16(2)14-27-21(13-19-8-11-31-24(19)27)23(29)25-9-10-26(17(3)15-25)22(28)18-6-5-7-20(12-18)30-4/h5-8,11-13,17H,1,9-10,14-15H2,2-4H3
• InChIKey: QEANIYOTNAHWQK-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 54.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone?

The IUPAC name of (3-methoxyphenyl)-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone (CID 42797403) is (3-methoxyphenyl)-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone.

What is the SMILES notation for (3-methoxyphenyl)-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone?

The canonical SMILES for (3-methoxyphenyl)-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone is C=C(C)Cn1c(C(=O)N2CCN(C(=O)c3cccc(OC)c3)C(C)C2)cc2ccsc21.

What is the InChIKey of (3-methoxyphenyl)-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone?

The InChIKey is QEANIYOTNAHWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-16(2)14-27-21(13-19-8-11-31-24(19)27)23(29)25-9-10-26(17(3)15-25)22(28)18-6-5-7-20(12-18)30-4/h5-8,11-13,17H,1,9-10,14-15H2,2-4H3.

What are the key properties of (3-methoxyphenyl)-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone?

(3-methoxyphenyl)-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone has a molecular weight of 437.57 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxyphenyl)-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 42797403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).