2-chloro-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione

C41H27ClF4N2O6S2 — CID 157110111

About 2-chloro-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione

2-chloro-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 157110111) has the molecular formula C41H27ClF4N2O6S2 and a molecular weight of 819.25 g/mol. Its IUPAC name is 2-chloro-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

• Compound Name: 2-chloro-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
• PubChem CID: 157110111
• Molecular Formula: C41H27ClF4N2O6S2
• Molecular Weight: 819.25 g/mol
• Exact Mass: 818.09
• IUPAC Name: 2-chloro-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
• SMILES: CC1(c2ccccc2)C(=O)Nc2scc(-c3ccc(F)c(F)c3O)c2C1=O.COc1c(-c2c(Cl)sc3c2C(=O)C(C)(c2ccccc2)C(=O)N3)ccc(F)c1F
• InChI: InChI=1S/C21H14ClF2NO3S.C20H13F2NO3S/c1-21(10-6-4-3-5-7-10)17(26)14-13(18(22)29-19(14)25-20(21)27)11-8-9-12(23)15(24)16(11)28-2;1-20(10-5-3-2-4-6-10)17(25)14-12(9-27-18(14)23-19(20)26)11-7-8-13(21)15(22)16(11)24/h3-9H,1-2H3,(H,25,27);2-9,24H,1H3,(H,23,26)
• InChIKey: AGTCNMFAMPIFCP-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.25
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?

The IUPAC name of 2-chloro-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 157110111) is 2-chloro-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.

What is the SMILES notation for 2-chloro-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?

The canonical SMILES for 2-chloro-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is CC1(c2ccccc2)C(=O)Nc2scc(-c3ccc(F)c(F)c3O)c2C1=O.COc1c(-c2c(Cl)sc3c2C(=O)C(C)(c2ccccc2)C(=O)N3)ccc(F)c1F.

What is the InChIKey of 2-chloro-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?

The InChIKey is AGTCNMFAMPIFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2NO3S.C20H13F2NO3S/c1-21(10-6-4-3-5-7-10)17(26)14-13(18(22)29-19(14)25-20(21)27)11-8-9-12(23)15(24)16(11)28-2;1-20(10-5-3-2-4-6-10)17(25)14-12(9-27-18(14)23-19(20)26)11-7-8-13(21)15(22)16(11)24/h3-9H,1-2H3,(H,25,27);2-9,24H,1H3,(H,23,26).

What are the key properties of 2-chloro-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?

2-chloro-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 819.25 g/mol, XLogP of 9.94, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 157110111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).