1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-phenoxyethanone

C28H29N3O4S — CID 46128750

About 1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-phenoxyethanone

1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-phenoxyethanone (PubChem CID 46128750) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

• Compound Name: 1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
• PubChem CID: 46128750
• Molecular Formula: C28H29N3O4S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.19
• IUPAC Name: 1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
• SMILES: COc1cccc(Cn2c(C(=O)N3CCN(C(=O)COc4ccccc4)C(C)C3)cc3ccsc32)c1
• InChI: InChI=1S/C28H29N3O4S/c1-20-17-29(12-13-30(20)26(32)19-35-23-8-4-3-5-9-23)27(33)25-16-22-11-14-36-28(22)31(25)18-21-7-6-10-24(15-21)34-2/h3-11,14-16,20H,12-13,17-19H2,1-2H3
• InChIKey: XEVBGNXMJWTWIV-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 64.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-phenoxyethanone (CID 46128750) is 1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-phenoxyethanone.

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

The canonical SMILES for 1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-phenoxyethanone is COc1cccc(Cn2c(C(=O)N3CCN(C(=O)COc4ccccc4)C(C)C3)cc3ccsc32)c1.

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

The InChIKey is XEVBGNXMJWTWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-20-17-29(12-13-30(20)26(32)19-35-23-8-4-3-5-9-23)27(33)25-16-22-11-14-36-28(22)31(25)18-21-7-6-10-24(15-21)34-2/h3-11,14-16,20H,12-13,17-19H2,1-2H3.

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

1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-phenoxyethanone has a molecular weight of 503.62 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 46128750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).