6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide

C28H28FN3O3S2 — CID 22589887

About 6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide

6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide (PubChem CID 22589887) has the molecular formula C28H28FN3O3S2 and a molecular weight of 537.68 g/mol. Its IUPAC name is 6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide.

Molecular Properties

• Compound Name: 6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide
• PubChem CID: 22589887
• Molecular Formula: C28H28FN3O3S2
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.16
• IUPAC Name: 6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide
• SMILES: O=C(CCCCCn1c(SCC(=O)c2ccc(F)cc2)nc2ccsc2c1=O)NCCc1ccccc1
• InChI: InChI=1S/C28H28FN3O3S2/c29-22-12-10-21(11-13-22)24(33)19-37-28-31-23-15-18-36-26(23)27(35)32(28)17-6-2-5-9-25(34)30-16-14-20-7-3-1-4-8-20/h1,3-4,7-8,10-13,15,18H,2,5-6,9,14,16-17,19H2,(H,30,34)
• InChIKey: ULZSYRWVKLMBOG-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide?

The IUPAC name of 6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide (CID 22589887) is 6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide.

What is the SMILES notation for 6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide?

The canonical SMILES for 6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide is O=C(CCCCCn1c(SCC(=O)c2ccc(F)cc2)nc2ccsc2c1=O)NCCc1ccccc1.

What is the InChIKey of 6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide?

The InChIKey is ULZSYRWVKLMBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3S2/c29-22-12-10-21(11-13-22)24(33)19-37-28-31-23-15-18-36-26(23)27(35)32(28)17-6-2-5-9-25(34)30-16-14-20-7-3-1-4-8-20/h1,3-4,7-8,10-13,15,18H,2,5-6,9,14,16-17,19H2,(H,30,34).

What are the key properties of 6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide?

6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide has a molecular weight of 537.68 g/mol, XLogP of 5.49, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide is sourced from PubChem (CID 22589887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).