6-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide

C25H32N4O4S2 — CID 5323217

About 6-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide

6-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide (PubChem CID 5323217) has the molecular formula C25H32N4O4S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 6-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide.

Molecular Properties

• Compound Name: 6-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide
• PubChem CID: 5323217
• Molecular Formula: C25H32N4O4S2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.19
• IUPAC Name: 6-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide
• SMILES: CCC(C)NC(=O)CSc1nc2ccsc2c(=O)n1CCCCCC(=O)Nc1ccc(OC)cc1
• InChI: InChI=1S/C25H32N4O4S2/c1-4-17(2)26-22(31)16-35-25-28-20-13-15-34-23(20)24(32)29(25)14-7-5-6-8-21(30)27-18-9-11-19(33-3)12-10-18/h9-13,15,17H,4-8,14,16H2,1-3H3,(H,26,31)(H,27,30)
• InChIKey: QPXJQZGPOBGNMW-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	4.67
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-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide?

The IUPAC name of 6-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide (CID 5323217) is 6-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide.

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

The canonical SMILES for 6-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide is CCC(C)NC(=O)CSc1nc2ccsc2c(=O)n1CCCCCC(=O)Nc1ccc(OC)cc1.

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

The InChIKey is QPXJQZGPOBGNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S2/c1-4-17(2)26-22(31)16-35-25-28-20-13-15-34-23(20)24(32)29(25)14-7-5-6-8-21(30)27-18-9-11-19(33-3)12-10-18/h9-13,15,17H,4-8,14,16H2,1-3H3,(H,26,31)(H,27,30).

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

6-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide has a molecular weight of 516.69 g/mol, XLogP of 4.67, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide is sourced from PubChem (CID 5323217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).