N-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine

C24H17N5O4S — CID 5166577

About N-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine

N-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 5166577) has the molecular formula C24H17N5O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is N-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 5166577
• Molecular Formula: C24H17N5O4S
• Molecular Weight: 471.50 g/mol
• Exact Mass: 471.10
• IUPAC Name: N-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
• SMILES: COc1ccc([N+](=O)[O-])cc1-c1ccc(C=NNc2ncnc3scc(-c4ccccc4)c23)o1
• InChI: InChI=1S/C24H17N5O4S/c1-32-20-9-7-16(29(30)31)11-18(20)21-10-8-17(33-21)12-27-28-23-22-19(15-5-3-2-4-6-15)13-34-24(22)26-14-25-23/h2-14H,1H3,(H,25,26,28)
• InChIKey: PRVXVPMBNHLUNP-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 115.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.50
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine (CID 5166577) is N-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine is COc1ccc([N+](=O)[O-])cc1-c1ccc(C=NNc2ncnc3scc(-c4ccccc4)c23)o1.

What is the InChIKey of N-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine?

The InChIKey is PRVXVPMBNHLUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O4S/c1-32-20-9-7-16(29(30)31)11-18(20)21-10-8-17(33-21)12-27-28-23-22-19(15-5-3-2-4-6-15)13-34-24(22)26-14-25-23/h2-14H,1H3,(H,25,26,28).

What are the key properties of N-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine?

N-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 471.50 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 5166577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).