4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole

C₁₆H₁₂FN₂O₄S₂- — CID 175537177

About 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole

4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole (PubChem CID 175537177) has the molecular formula C₁₆H₁₂FN₂O₄S₂- and a molecular weight of 379.41 g/mol. Its IUPAC name is 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole.

Molecular Properties

• Compound Name: 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole
• PubChem CID: 175537177
• Molecular Formula: C₁₆H₁₂FN₂O₄S₂-
• Molecular Weight: 379.41 g/mol
• Exact Mass: 379.02
• IUPAC Name: 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole
• SMILES: COC(=O)c1sc(N(c2c[nH]c(-c3ccccc3)c2)S(=O)[O-])cc1F
• InChI: InChI=1S/C16H13FN2O4S2/c1-23-16(20)15-12(17)8-14(24-15)19(25(21)22)11-7-13(18-9-11)10-5-3-2-4-6-10/h2-9,18H,1H3,(H,21,22)/p-1
• InChIKey: ACMJWXBJSBGNIQ-UHFFFAOYSA-M
• XLogP: 3.60
• TPSA: 85.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.41
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole?

The IUPAC name of 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole (CID 175537177) is 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole.

What is the SMILES notation for 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole?

The canonical SMILES for 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole is COC(=O)c1sc(N(c2c[nH]c(-c3ccccc3)c2)S(=O)[O-])cc1F.

What is the InChIKey of 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole?

The InChIKey is ACMJWXBJSBGNIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13FN2O4S2/c1-23-16(20)15-12(17)8-14(24-15)19(25(21)22)11-7-13(18-9-11)10-5-3-2-4-6-10/h2-9,18H,1H3,(H,21,22)/p-1.

What are the key properties of 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole?

4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole has a molecular weight of 379.41 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-fluoro-5-methoxycarbonylthiophen-2-yl)-sulfinatoamino]-2-phenyl-1H-pyrrole is sourced from PubChem (CID 175537177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175537177 — identifiers, structure, computed properties (public domain)

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