N-[(4-fluorophenyl)methyl]-6-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide

C28H28FN3O5S — CID 18559113

About N-[(4-fluorophenyl)methyl]-6-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide

N-[(4-fluorophenyl)methyl]-6-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide (PubChem CID 18559113) has the molecular formula C28H28FN3O5S and a molecular weight of 537.61 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-6-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
• PubChem CID: 18559113
• Molecular Formula: C28H28FN3O5S
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.17
• IUPAC Name: N-[(4-fluorophenyl)methyl]-6-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
• SMILES: COc1ccc(C=O)cc1Cn1c(=O)n(CCCCCC(=O)NCc2ccc(F)cc2)c(=O)c2sccc21
• InChI: InChI=1S/C28H28FN3O5S/c1-37-24-11-8-20(18-33)15-21(24)17-32-23-12-14-38-26(23)27(35)31(28(32)36)13-4-2-3-5-25(34)30-16-19-6-9-22(29)10-7-19/h6-12,14-15,18H,2-5,13,16-17H2,1H3,(H,30,34)
• InChIKey: OSJFRSIHTGNLNK-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 99.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-6-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-6-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide (CID 18559113) is N-[(4-fluorophenyl)methyl]-6-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-6-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-6-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide is COc1ccc(C=O)cc1Cn1c(=O)n(CCCCCC(=O)NCc2ccc(F)cc2)c(=O)c2sccc21.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-6-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?

The InChIKey is OSJFRSIHTGNLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5S/c1-37-24-11-8-20(18-33)15-21(24)17-32-23-12-14-38-26(23)27(35)31(28(32)36)13-4-2-3-5-25(34)30-16-19-6-9-22(29)10-7-19/h6-12,14-15,18H,2-5,13,16-17H2,1H3,(H,30,34).

What are the key properties of N-[(4-fluorophenyl)methyl]-6-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?

N-[(4-fluorophenyl)methyl]-6-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide has a molecular weight of 537.61 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-6-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide is sourced from PubChem (CID 18559113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).