6-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide

C23H28N4O5S — CID 12006127

About 6-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide

6-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide (PubChem CID 12006127) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 6-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide.

Molecular Properties

• Compound Name: 6-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide
• PubChem CID: 12006127
• Molecular Formula: C23H28N4O5S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.18
• IUPAC Name: 6-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide
• SMILES: COCCNC(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21
• InChI: InChI=1S/C23H28N4O5S/c1-32-14-12-24-20(29)16-27-18-11-15-33-21(18)22(30)26(23(27)31)13-7-3-6-10-19(28)25-17-8-4-2-5-9-17/h2,4-5,8-9,11,15H,3,6-7,10,12-14,16H2,1H3,(H,24,29)(H,25,28)
• InChIKey: ADIVUUROAGPCHV-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 111.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide?

The IUPAC name of 6-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide (CID 12006127) is 6-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide.

What is the SMILES notation for 6-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide?

The canonical SMILES for 6-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide is COCCNC(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21.

What is the InChIKey of 6-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide?

The InChIKey is ADIVUUROAGPCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-32-14-12-24-20(29)16-27-18-11-15-33-21(18)22(30)26(23(27)31)13-7-3-6-10-19(28)25-17-8-4-2-5-9-17/h2,4-5,8-9,11,15H,3,6-7,10,12-14,16H2,1H3,(H,24,29)(H,25,28).

What are the key properties of 6-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide?

6-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide has a molecular weight of 472.57 g/mol, XLogP of 2.19, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[2-(2-methoxyethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide is sourced from PubChem (CID 12006127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).