2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate

C29H27N3O7S — CID 23408486

About 2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate

2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23408486) has the molecular formula C29H27N3O7S and a molecular weight of 561.62 g/mol. Its IUPAC name is 2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 23408486
• Molecular Formula: C29H27N3O7S
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.16
• IUPAC Name: 2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCCN1C(=O)COc2ccc(C(=O)Cn3cnc4sc(C(=O)OCCOc5ccccc5)c(C)c4c3=O)cc21
• InChI: InChI=1S/C29H27N3O7S/c1-3-11-32-21-14-19(9-10-23(21)39-16-24(32)34)22(33)15-31-17-30-27-25(28(31)35)18(2)26(40-27)29(36)38-13-12-37-20-7-5-4-6-8-20/h4-10,14,17H,3,11-13,15-16H2,1-2H3
• InChIKey: BPTKLFVAPCGKCI-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 117.03 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
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 2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of 2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 23408486) is 2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for 2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate is CCCN1C(=O)COc2ccc(C(=O)Cn3cnc4sc(C(=O)OCCOc5ccccc5)c(C)c4c3=O)cc21.

What is the InChIKey of 2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is BPTKLFVAPCGKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O7S/c1-3-11-32-21-14-19(9-10-23(21)39-16-24(32)34)22(33)15-31-17-30-27-25(28(31)35)18(2)26(40-27)29(36)38-13-12-37-20-7-5-4-6-8-20/h4-10,14,17H,3,11-13,15-16H2,1-2H3.

What are the key properties of 2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?

2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 561.62 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23408486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).