6-[(3aR,5R,7aS)-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-5-yl]-4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methylpyrido[2,3-d]pyrimidin-7-one

C26H28F3N3O3S — CID 177084912

About 6-[(3aR,5R,7aS)-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-5-yl]-4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methylpyrido[2,3-d]pyrimidin-7-one

6-[(3aR,5R,7aS)-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-5-yl]-4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 177084912) has the molecular formula C26H28F3N3O3S and a molecular weight of 519.59 g/mol. Its IUPAC name is 6-[(3aR,5R,7aS)-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-5-yl]-4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[(3aR,5R,7aS)-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-5-yl]-4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 177084912
• Molecular Formula: C26H28F3N3O3S
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.18
• IUPAC Name: 6-[(3aR,5R,7aS)-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-5-yl]-4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methylpyrido[2,3-d]pyrimidin-7-one
• SMILES: C[C@@H](Cc1ncnc2c1cc([C@@H]1CC[C@@H]3CS(=O)(=O)C[C@@H]3C1)c(=O)n2C)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C26H28F3N3O3S/c1-14(18-4-3-5-19(23(18)27)24(28)29)8-22-21-10-20(26(33)32(2)25(21)31-13-30-22)15-6-7-16-11-36(34,35)12-17(16)9-15/h3-5,10,13-17,24H,6-9,11-12H2,1-2H3/t14-,15+,16+,17-/m0/s1
• InChIKey: MODRGFLDTKALBH-HZMVEIRTSA-N
• XLogP: 4.68
• TPSA: 81.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,5R,7aS)-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-5-yl]-4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[(3aR,5R,7aS)-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-5-yl]-4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 177084912) is 6-[(3aR,5R,7aS)-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-5-yl]-4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[(3aR,5R,7aS)-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-5-yl]-4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[(3aR,5R,7aS)-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-5-yl]-4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methylpyrido[2,3-d]pyrimidin-7-one is C[C@@H](Cc1ncnc2c1cc([C@@H]1CC[C@@H]3CS(=O)(=O)C[C@@H]3C1)c(=O)n2C)c1cccc(C(F)F)c1F.

What is the InChIKey of 6-[(3aR,5R,7aS)-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-5-yl]-4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is MODRGFLDTKALBH-HZMVEIRTSA-N. The full InChI is InChI=1S/C26H28F3N3O3S/c1-14(18-4-3-5-19(23(18)27)24(28)29)8-22-21-10-20(26(33)32(2)25(21)31-13-30-22)15-6-7-16-11-36(34,35)12-17(16)9-15/h3-5,10,13-17,24H,6-9,11-12H2,1-2H3/t14-,15+,16+,17-/m0/s1.

What are the key properties of 6-[(3aR,5R,7aS)-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-5-yl]-4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methylpyrido[2,3-d]pyrimidin-7-one?

6-[(3aR,5R,7aS)-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-5-yl]-4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 519.59 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aR,5R,7aS)-2,2-dioxo-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-5-yl]-4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 177084912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).