5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione

C27H18BrF2N3O6S2 — CID 155664333

About 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione

5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 155664333) has the molecular formula C27H18BrF2N3O6S2 and a molecular weight of 662.49 g/mol. Its IUPAC name is 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 155664333
• Molecular Formula: C27H18BrF2N3O6S2
• Molecular Weight: 662.49 g/mol
• Exact Mass: 660.98
• IUPAC Name: 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CS(=O)(=O)c1ccc(-n2c(=O)c3c(CBr)c(-c4ccc([N+](=O)[O-])cc4)sc3n(Cc3c(F)cccc3F)c2=O)cc1
• InChI: InChI=1S/C27H18BrF2N3O6S2/c1-41(38,39)18-11-9-16(10-12-18)32-25(34)23-19(13-28)24(15-5-7-17(8-6-15)33(36)37)40-26(23)31(27(32)35)14-20-21(29)3-2-4-22(20)30/h2-12H,13-14H2,1H3
• InChIKey: CKKWQFCRXNKPOL-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 121.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.49
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 155664333) is 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione is CS(=O)(=O)c1ccc(-n2c(=O)c3c(CBr)c(-c4ccc([N+](=O)[O-])cc4)sc3n(Cc3c(F)cccc3F)c2=O)cc1.

What is the InChIKey of 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is CKKWQFCRXNKPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrF2N3O6S2/c1-41(38,39)18-11-9-16(10-12-18)32-25(34)23-19(13-28)24(15-5-7-17(8-6-15)33(36)37)40-26(23)31(27(32)35)14-20-21(29)3-2-4-22(20)30/h2-12H,13-14H2,1H3.

What are the key properties of 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione?

5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 662.49 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 155664333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).