1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one

C19H24ClN3O2S — CID 42797354

About 1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one

1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one (PubChem CID 42797354) has the molecular formula C19H24ClN3O2S and a molecular weight of 393.94 g/mol. Its IUPAC name is 1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one
• PubChem CID: 42797354
• Molecular Formula: C19H24ClN3O2S
• Molecular Weight: 393.94 g/mol
• Exact Mass: 393.13
• IUPAC Name: 1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one
• SMILES: C/C=C\Cn1c(C(=O)N2CCN(C(=O)C(C)Cl)C(C)C2)cc2ccsc21
• InChI: InChI=1S/C19H24ClN3O2S/c1-4-5-7-23-16(11-15-6-10-26-19(15)23)18(25)21-8-9-22(13(2)12-21)17(24)14(3)20/h4-6,10-11,13-14H,7-9,12H2,1-3H3/b5-4-
• InChIKey: UZQKHZBZAHVWQO-PLNGDYQASA-N
• XLogP: 3.58
• TPSA: 45.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.94
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one?

The IUPAC name of 1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one (CID 42797354) is 1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one.

What is the SMILES notation for 1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one?

The canonical SMILES for 1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one is C/C=C\Cn1c(C(=O)N2CCN(C(=O)C(C)Cl)C(C)C2)cc2ccsc21.

What is the InChIKey of 1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one?

The InChIKey is UZQKHZBZAHVWQO-PLNGDYQASA-N. The full InChI is InChI=1S/C19H24ClN3O2S/c1-4-5-7-23-16(11-15-6-10-26-19(15)23)18(25)21-8-9-22(13(2)12-21)17(24)14(3)20/h4-6,10-11,13-14H,7-9,12H2,1-3H3/b5-4-.

What are the key properties of 1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one?

1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one has a molecular weight of 393.94 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one is sourced from PubChem (CID 42797354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).