1-[(2,6-difluorophenyl)methyl]-5-methyl-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione

C30H23F2N5O5S — CID 155674054

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

1-[(2,6-difluorophenyl)methyl]-5-methyl-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 155674054) has the molecular formula C30H23F2N5O5S and a molecular weight of 603.61 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-methyl-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2,6-difluorophenyl)methyl]-5-methyl-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 155674054
• Molecular Formula: C30H23F2N5O5S
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.14
• IUPAC Name: 1-[(2,6-difluorophenyl)methyl]-5-methyl-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1cccc(N3CCCCC3=O)n1)c(=O)n2Cc1c(F)cccc1F
• InChI: InChI=1S/C30H23F2N5O5S/c1-17-26-28(39)36(24-9-5-8-23(33-24)34-15-3-2-10-25(34)38)30(40)35(16-20-21(31)6-4-7-22(20)32)29(26)43-27(17)18-11-13-19(14-12-18)37(41)42/h4-9,11-14H,2-3,10,15-16H2,1H3
• InChIKey: NENVYPRWBGZATF-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 120.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[(2,6-difluorophenyl)methyl]-5-methyl-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-methyl-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 155674054) is 1-[(2,6-difluorophenyl)methyl]-5-methyl-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-methyl-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1cccc(N3CCCCC3=O)n1)c(=O)n2Cc1c(F)cccc1F.

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

The InChIKey is NENVYPRWBGZATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N5O5S/c1-17-26-28(39)36(24-9-5-8-23(33-24)34-15-3-2-10-25(34)38)30(40)35(16-20-21(31)6-4-7-22(20)32)29(26)43-27(17)18-11-13-19(14-12-18)37(41)42/h4-9,11-14H,2-3,10,15-16H2,1H3.

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

1-[(2,6-difluorophenyl)methyl]-5-methyl-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 603.61 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,6-difluorophenyl)methyl]-5-methyl-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 155674054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).