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

C27H23N3O7S — CID 23408192

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

2-phenoxyethyl 5-methyl-4-oxo-3-[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23408192) has the molecular formula C27H23N3O7S and a molecular weight of 533.56 g/mol. Its IUPAC name is 2-phenoxyethyl 5-methyl-4-oxo-3-[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl 5-methyl-4-oxo-3-[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 23408192
• Molecular Formula: C27H23N3O7S
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.13
• IUPAC Name: 2-phenoxyethyl 5-methyl-4-oxo-3-[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: Cc1c(C(=O)OCCOc2ccccc2)sc2ncn(C(C)C(=O)c3ccc4c(c3)NC(=O)CO4)c(=O)c12
• InChI: InChI=1S/C27H23N3O7S/c1-15-22-25(38-24(15)27(34)36-11-10-35-18-6-4-3-5-7-18)28-14-30(26(22)33)16(2)23(32)17-8-9-20-19(12-17)29-21(31)13-37-20/h3-9,12,14,16H,10-11,13H2,1-2H3,(H,29,31)
• InChIKey: FMHSVXYVAGZXDM-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 125.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	3.78
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 2-phenoxyethyl 5-methyl-4-oxo-3-[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of 2-phenoxyethyl 5-methyl-4-oxo-3-[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 23408192) is 2-phenoxyethyl 5-methyl-4-oxo-3-[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-phenoxyethyl 5-methyl-4-oxo-3-[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCCOc2ccccc2)sc2ncn(C(C)C(=O)c3ccc4c(c3)NC(=O)CO4)c(=O)c12.

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

The InChIKey is FMHSVXYVAGZXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O7S/c1-15-22-25(38-24(15)27(34)36-11-10-35-18-6-4-3-5-7-18)28-14-30(26(22)33)16(2)23(32)17-8-9-20-19(12-17)29-21(31)13-37-20/h3-9,12,14,16H,10-11,13H2,1-2H3,(H,29,31).

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

2-phenoxyethyl 5-methyl-4-oxo-3-[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 533.56 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl 5-methyl-4-oxo-3-[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23408192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).