6-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide

C28H26ClN5O4S2 — CID 5004765

About 6-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide

6-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide (PubChem CID 5004765) has the molecular formula C28H26ClN5O4S2 and a molecular weight of 596.13 g/mol. Its IUPAC name is 6-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide.

Molecular Properties

• Compound Name: 6-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide
• PubChem CID: 5004765
• Molecular Formula: C28H26ClN5O4S2
• Molecular Weight: 596.13 g/mol
• Exact Mass: 595.11
• IUPAC Name: 6-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide
• SMILES: COc1ccc(NC(=O)CCCCCn2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3ccsc3c2=O)cc1
• InChI: InChI=1S/C28H26ClN5O4S2/c1-38-21-9-7-19(8-10-21)31-24(35)5-3-2-4-13-33-27(37)26-22(12-14-39-26)32-28(33)40-17-20-15-25(36)34-16-18(29)6-11-23(34)30-20/h6-12,14-16H,2-5,13,17H2,1H3,(H,31,35)
• InChIKey: ZOWUGZYZURVASG-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 107.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.13
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide?

The IUPAC name of 6-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide (CID 5004765) is 6-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide.

What is the SMILES notation for 6-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide?

The canonical SMILES for 6-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide is COc1ccc(NC(=O)CCCCCn2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3ccsc3c2=O)cc1.

What is the InChIKey of 6-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide?

The InChIKey is ZOWUGZYZURVASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O4S2/c1-38-21-9-7-19(8-10-21)31-24(35)5-3-2-4-13-33-27(37)26-22(12-14-39-26)32-28(33)40-17-20-15-25(36)34-16-18(29)6-11-23(34)30-20/h6-12,14-16H,2-5,13,17H2,1H3,(H,31,35).

What are the key properties of 6-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide?

6-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide has a molecular weight of 596.13 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide is sourced from PubChem (CID 5004765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).