N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C25H24N6O4S — CID 4155913

About N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4155913) has the molecular formula C25H24N6O4S and a molecular weight of 504.57 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 4155913
• Molecular Formula: C25H24N6O4S
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.16
• IUPAC Name: N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncnc(N3CCN(c4ccccc4)CC3)c2c1C
• InChI: InChI=1S/C25H24N6O4S/c1-16-21-23(30-12-10-29(11-13-30)17-6-4-3-5-7-17)26-15-27-25(21)36-22(16)24(32)28-19-14-18(31(33)34)8-9-20(19)35-2/h3-9,14-15H,10-13H2,1-2H3,(H,28,32)
• InChIKey: KCIPSBYLUDEWBB-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 113.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 4155913) is N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2ncnc(N3CCN(c4ccccc4)CC3)c2c1C.

What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is KCIPSBYLUDEWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4S/c1-16-21-23(30-12-10-29(11-13-30)17-6-4-3-5-7-17)26-15-27-25(21)36-22(16)24(32)28-19-14-18(31(33)34)8-9-20(19)35-2/h3-9,14-15H,10-13H2,1-2H3,(H,28,32).

What are the key properties of N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?

N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 504.57 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4155913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).