2-methoxyethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C22H23N5O6S2 — CID 21010214

About 2-methoxyethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

2-methoxyethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 21010214) has the molecular formula C22H23N5O6S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-methoxyethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 21010214
• Molecular Formula: C22H23N5O6S2
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.11
• IUPAC Name: 2-methoxyethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)c1sc2ncnc(Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c2c1C
• InChI: InChI=1S/C22H23N5O6S2/c1-12-14(3)26-33-20(12)27-35(29,30)16-7-5-15(6-8-16)25-19-17-13(2)18(22(28)32-10-9-31-4)34-21(17)24-11-23-19/h5-8,11,27H,9-10H2,1-4H3,(H,23,24,25)
• InChIKey: HISGUFRCKREIAW-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 145.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 21010214) is 2-methoxyethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COCCOC(=O)c1sc2ncnc(Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c2c1C.

What is the InChIKey of 2-methoxyethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is HISGUFRCKREIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O6S2/c1-12-14(3)26-33-20(12)27-35(29,30)16-7-5-15(6-8-16)25-19-17-13(2)18(22(28)32-10-9-31-4)34-21(17)24-11-23-19/h5-8,11,27H,9-10H2,1-4H3,(H,23,24,25).

What are the key properties of 2-methoxyethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

2-methoxyethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 517.59 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 21010214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).