methyl (2S)-2-[(1S,4S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate

C23H19ClFNO3S — CID 93310120

About methyl (2S)-2-[(1S,4S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate

methyl (2S)-2-[(1S,4S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate (PubChem CID 93310120) has the molecular formula C23H19ClFNO3S and a molecular weight of 443.93 g/mol. Its IUPAC name is methyl (2S)-2-[(1S,4S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(1S,4S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
• PubChem CID: 93310120
• Molecular Formula: C23H19ClFNO3S
• Molecular Weight: 443.93 g/mol
• Exact Mass: 443.08
• IUPAC Name: methyl (2S)-2-[(1S,4S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
• SMILES: COC(=O)[C@H](c1ccccc1F)[C@@H]1C=C[C@@H](NC(=O)c2sc3ccccc3c2Cl)C1
• InChI: InChI=1S/C23H19ClFNO3S/c1-29-23(28)19(15-6-2-4-8-17(15)25)13-10-11-14(12-13)26-22(27)21-20(24)16-7-3-5-9-18(16)30-21/h2-11,13-14,19H,12H2,1H3,(H,26,27)/t13-,14-,19+/m1/s1
• InChIKey: ZUUPHZTYDWRDTE-LPMFXHHGSA-N
• XLogP: 5.33
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.93
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1S,4S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate?

The IUPAC name of methyl (2S)-2-[(1S,4S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate (CID 93310120) is methyl (2S)-2-[(1S,4S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate.

What is the SMILES notation for methyl (2S)-2-[(1S,4S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate?

The canonical SMILES for methyl (2S)-2-[(1S,4S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate is COC(=O)[C@H](c1ccccc1F)[C@@H]1C=C[C@@H](NC(=O)c2sc3ccccc3c2Cl)C1.

What is the InChIKey of methyl (2S)-2-[(1S,4S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate?

The InChIKey is ZUUPHZTYDWRDTE-LPMFXHHGSA-N. The full InChI is InChI=1S/C23H19ClFNO3S/c1-29-23(28)19(15-6-2-4-8-17(15)25)13-10-11-14(12-13)26-22(27)21-20(24)16-7-3-5-9-18(16)30-21/h2-11,13-14,19H,12H2,1H3,(H,26,27)/t13-,14-,19+/m1/s1.

What are the key properties of methyl (2S)-2-[(1S,4S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate?

methyl (2S)-2-[(1S,4S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate has a molecular weight of 443.93 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(1S,4S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate is sourced from PubChem (CID 93310120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).