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

C23H15N5O3S — CID 5193732

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

N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 5193732) has the molecular formula C23H15N5O3S and a molecular weight of 441.47 g/mol. Its IUPAC name is N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 5193732
• Molecular Formula: C23H15N5O3S
• Molecular Weight: 441.47 g/mol
• Exact Mass: 441.09
• IUPAC Name: N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
• SMILES: O=[N+]([O-])c1ccc(-c2ccc(C=NNc3ncnc4scc(-c5ccccc5)c34)o2)cc1
• InChI: InChI=1S/C23H15N5O3S/c29-28(30)17-8-6-16(7-9-17)20-11-10-18(31-20)12-26-27-22-21-19(15-4-2-1-3-5-15)13-32-23(21)25-14-24-22/h1-14H,(H,24,25,27)
• InChIKey: HGUWJLILPSRAQU-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 106.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.47
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine (CID 5193732) is N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine is O=[N+]([O-])c1ccc(-c2ccc(C=NNc3ncnc4scc(-c5ccccc5)c34)o2)cc1.

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

The InChIKey is HGUWJLILPSRAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5O3S/c29-28(30)17-8-6-16(7-9-17)20-11-10-18(31-20)12-26-27-22-21-19(15-4-2-1-3-5-15)13-32-23(21)25-14-24-22/h1-14H,(H,24,25,27).

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

N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 441.47 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 5193732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).