N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride

C20H21Br2ClN4O4S — CID 11585269

About N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride

N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride (PubChem CID 11585269) has the molecular formula C20H21Br2ClN4O4S and a molecular weight of 608.74 g/mol. Its IUPAC name is N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride
• PubChem CID: 11585269
• Molecular Formula: C20H21Br2ClN4O4S
• Molecular Weight: 608.74 g/mol
• Exact Mass: 605.93
• IUPAC Name: N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride
• SMILES: Cl.O=C(CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)NC1CC(=O)c2c(Br)sc(Br)c21
• InChI: InChI=1S/C20H20Br2N4O4S.ClH/c21-19-17-14(9-15(27)18(17)20(22)31-19)23-16(28)11-25-7-5-24(6-8-25)10-12-1-3-13(4-2-12)26(29)30;/h1-4,14H,5-11H2,(H,23,28);1H
• InChIKey: GXTQHVFTNVUIAJ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 95.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride?

The IUPAC name of N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride (CID 11585269) is N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride.

What is the SMILES notation for N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride?

The canonical SMILES for N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride is Cl.O=C(CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)NC1CC(=O)c2c(Br)sc(Br)c21.

What is the InChIKey of N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride?

The InChIKey is GXTQHVFTNVUIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2N4O4S.ClH/c21-19-17-14(9-15(27)18(17)20(22)31-19)23-16(28)11-25-7-5-24(6-8-25)10-12-1-3-13(4-2-12)26(29)30;/h1-4,14H,5-11H2,(H,23,28);1H.

What are the key properties of N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride?

N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride has a molecular weight of 608.74 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 11585269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).