3-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one

C23H26ClN3O2S — CID 42797352

About 3-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one

3-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one (PubChem CID 42797352) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is 3-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one
• PubChem CID: 42797352
• Molecular Formula: C23H26ClN3O2S
• Molecular Weight: 444.00 g/mol
• Exact Mass: 443.14
• IUPAC Name: 3-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one
• SMILES: Cc1cccc(Cn2c(C(=O)N3CCN(C(=O)CCCl)C(C)C3)cc3ccsc32)c1
• InChI: InChI=1S/C23H26ClN3O2S/c1-16-4-3-5-18(12-16)15-27-20(13-19-7-11-30-23(19)27)22(29)25-9-10-26(17(2)14-25)21(28)6-8-24/h3-5,7,11-13,17H,6,8-10,14-15H2,1-2H3
• InChIKey: MWTJDEPENMMNHW-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 45.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.00
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one (CID 42797352) is 3-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one is Cc1cccc(Cn2c(C(=O)N3CCN(C(=O)CCCl)C(C)C3)cc3ccsc32)c1.

What is the InChIKey of 3-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one?

The InChIKey is MWTJDEPENMMNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c1-16-4-3-5-18(12-16)15-27-20(13-19-7-11-30-23(19)27)22(29)25-9-10-26(17(2)14-25)21(28)6-8-24/h3-5,7,11-13,17H,6,8-10,14-15H2,1-2H3.

What are the key properties of 3-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one?

3-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one has a molecular weight of 444.00 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 42797352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).