6-cyclopropyl-8-[3-(ethylsulfonylmethyl)phenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione

C29H27FINO5S — CID 159180601

About 6-cyclopropyl-8-[3-(ethylsulfonylmethyl)phenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione

6-cyclopropyl-8-[3-(ethylsulfonylmethyl)phenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione (PubChem CID 159180601) has the molecular formula C29H27FINO5S and a molecular weight of 647.51 g/mol. Its IUPAC name is 6-cyclopropyl-8-[3-(ethylsulfonylmethyl)phenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

• Compound Name: 6-cyclopropyl-8-[3-(ethylsulfonylmethyl)phenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione
• PubChem CID: 159180601
• Molecular Formula: C29H27FINO5S
• Molecular Weight: 647.51 g/mol
• Exact Mass: 647.06
• IUPAC Name: 6-cyclopropyl-8-[3-(ethylsulfonylmethyl)phenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione
• SMILES: CCS(=O)(=O)Cc1cccc(-c2c(C)n(C3CC3)c(=O)c3c(Cc4ccc(I)cc4F)c(C)c(=O)oc23)c1
• InChI: InChI=1S/C29H27FINO5S/c1-4-38(35,36)15-18-6-5-7-20(12-18)25-17(3)32(22-10-11-22)28(33)26-23(16(2)29(34)37-27(25)26)13-19-8-9-21(31)14-24(19)30/h5-9,12,14,22H,4,10-11,13,15H2,1-3H3
• InChIKey: KMVJWGNEDPVNSH-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 86.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.51
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-[3-(ethylsulfonylmethyl)phenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?

The IUPAC name of 6-cyclopropyl-8-[3-(ethylsulfonylmethyl)phenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione (CID 159180601) is 6-cyclopropyl-8-[3-(ethylsulfonylmethyl)phenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione.

What is the SMILES notation for 6-cyclopropyl-8-[3-(ethylsulfonylmethyl)phenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?

The canonical SMILES for 6-cyclopropyl-8-[3-(ethylsulfonylmethyl)phenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione is CCS(=O)(=O)Cc1cccc(-c2c(C)n(C3CC3)c(=O)c3c(Cc4ccc(I)cc4F)c(C)c(=O)oc23)c1.

What is the InChIKey of 6-cyclopropyl-8-[3-(ethylsulfonylmethyl)phenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?

The InChIKey is KMVJWGNEDPVNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FINO5S/c1-4-38(35,36)15-18-6-5-7-20(12-18)25-17(3)32(22-10-11-22)28(33)26-23(16(2)29(34)37-27(25)26)13-19-8-9-21(31)14-24(19)30/h5-9,12,14,22H,4,10-11,13,15H2,1-3H3.

What are the key properties of 6-cyclopropyl-8-[3-(ethylsulfonylmethyl)phenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?

6-cyclopropyl-8-[3-(ethylsulfonylmethyl)phenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 647.51 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-8-[3-(ethylsulfonylmethyl)phenyl]-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 159180601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).