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

C27H27N3O6S — CID 23408543

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

cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23408543) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 23408543
• Molecular Formula: C27H27N3O6S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.16
• IUPAC Name: cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: C=CCN1C(=O)COc2ccc(C(=O)Cn3cnc4sc(C(=O)OC5CCCCC5)c(C)c4c3=O)cc21
• InChI: InChI=1S/C27H27N3O6S/c1-3-11-30-19-12-17(9-10-21(19)35-14-22(30)32)20(31)13-29-15-28-25-23(26(29)33)16(2)24(37-25)27(34)36-18-7-5-4-6-8-18/h3,9-10,12,15,18H,1,4-8,11,13-14H2,2H3
• InChIKey: OLZLBTJRLDKRFS-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 107.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 23408543) is cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate is C=CCN1C(=O)COc2ccc(C(=O)Cn3cnc4sc(C(=O)OC5CCCCC5)c(C)c4c3=O)cc21.

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

The InChIKey is OLZLBTJRLDKRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-3-11-30-19-12-17(9-10-21(19)35-14-22(30)32)20(31)13-29-15-28-25-23(26(29)33)16(2)24(37-25)27(34)36-18-7-5-4-6-8-18/h3,9-10,12,15,18H,1,4-8,11,13-14H2,2H3.

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

cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 521.60 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23408543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).