N-[(4E)-1,3-dibromo-4-prop-2-ynylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide

C23H22Br2FN3OS — CID 57340820

About N-[(4E)-1,3-dibromo-4-prop-2-ynylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide

N-[(4E)-1,3-dibromo-4-prop-2-ynylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 57340820) has the molecular formula C23H22Br2FN3OS and a molecular weight of 567.32 g/mol. Its IUPAC name is N-[(4E)-1,3-dibromo-4-prop-2-ynylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4E)-1,3-dibromo-4-prop-2-ynylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
• PubChem CID: 57340820
• Molecular Formula: C23H22Br2FN3OS
• Molecular Weight: 567.32 g/mol
• Exact Mass: 564.98
• IUPAC Name: N-[(4E)-1,3-dibromo-4-prop-2-ynylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
• SMILES: C#C/C=C1\CC(NC(=O)CN2CCN(Cc3ccccc3F)CC2)c2c(Br)sc(Br)c21
• InChI: InChI=1S/C23H22Br2FN3OS/c1-2-5-15-12-18(21-20(15)22(24)31-23(21)25)27-19(30)14-29-10-8-28(9-11-29)13-16-6-3-4-7-17(16)26/h1,3-7,18H,8-14H2,(H,27,30)/b15-5+
• InChIKey: OSJLCBBDZYGWKS-PJQLUOCWSA-N
• XLogP: 4.81
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.32
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(4E)-1,3-dibromo-4-prop-2-ynylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide (CID 57340820) is N-[(4E)-1,3-dibromo-4-prop-2-ynylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide.

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

The canonical SMILES for N-[(4E)-1,3-dibromo-4-prop-2-ynylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide is C#C/C=C1\CC(NC(=O)CN2CCN(Cc3ccccc3F)CC2)c2c(Br)sc(Br)c21.

What is the InChIKey of N-[(4E)-1,3-dibromo-4-prop-2-ynylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide?

The InChIKey is OSJLCBBDZYGWKS-PJQLUOCWSA-N. The full InChI is InChI=1S/C23H22Br2FN3OS/c1-2-5-15-12-18(21-20(15)22(24)31-23(21)25)27-19(30)14-29-10-8-28(9-11-29)13-16-6-3-4-7-17(16)26/h1,3-7,18H,8-14H2,(H,27,30)/b15-5+.

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

N-[(4E)-1,3-dibromo-4-prop-2-ynylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 567.32 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E)-1,3-dibromo-4-prop-2-ynylidene-5,6-dihydrocyclopenta[c]thiophen-6-yl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 57340820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).