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

C20H19Br2Cl2N3O2S — CID 11505299

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

N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 11505299) has the molecular formula C20H19Br2Cl2N3O2S and a molecular weight of 596.17 g/mol. Its IUPAC name is N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide
• PubChem CID: 11505299
• Molecular Formula: C20H19Br2Cl2N3O2S
• Molecular Weight: 596.17 g/mol
• Exact Mass: 592.89
• IUPAC Name: N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide
• SMILES: O=C(CN1CCN(Cc2c(Cl)cccc2Cl)CC1)NC1CC(=O)c2c(Br)sc(Br)c21
• InChI: InChI=1S/C20H19Br2Cl2N3O2S/c21-19-17-14(8-15(28)18(17)20(22)30-19)25-16(29)10-27-6-4-26(5-7-27)9-11-12(23)2-1-3-13(11)24/h1-3,14H,4-10H2,(H,25,29)
• InChIKey: LQGNFBZCSQOINT-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.17
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide (CID 11505299) is N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide.

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

The canonical SMILES for N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide is O=C(CN1CCN(Cc2c(Cl)cccc2Cl)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-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide?

The InChIKey is LQGNFBZCSQOINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2Cl2N3O2S/c21-19-17-14(8-15(28)18(17)20(22)30-19)25-16(29)10-27-6-4-26(5-7-27)9-11-12(23)2-1-3-13(11)24/h1-3,14H,4-10H2,(H,25,29).

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

N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 596.17 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 11505299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).