5-(4-ethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine

C22H20N4O4S — CID 21010533

About 5-(4-ethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine

5-(4-ethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 21010533) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(4-ethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 21010533
• Molecular Formula: C22H20N4O4S
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.12
• IUPAC Name: 5-(4-ethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
• SMILES: CCOc1ccc(-c2c(C)sc3ncnc(Nc4ccc(OC)c([N+](=O)[O-])c4)c23)cc1
• InChI: InChI=1S/C22H20N4O4S/c1-4-30-16-8-5-14(6-9-16)19-13(2)31-22-20(19)21(23-12-24-22)25-15-7-10-18(29-3)17(11-15)26(27)28/h5-12H,4H2,1-3H3,(H,23,24,25)
• InChIKey: GSHJJIZOJLLDEH-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 99.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 5-(4-ethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-(4-ethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine (CID 21010533) is 5-(4-ethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-(4-ethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-(4-ethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine is CCOc1ccc(-c2c(C)sc3ncnc(Nc4ccc(OC)c([N+](=O)[O-])c4)c23)cc1.

What is the InChIKey of 5-(4-ethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine?

The InChIKey is GSHJJIZOJLLDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-4-30-16-8-5-14(6-9-16)19-13(2)31-22-20(19)21(23-12-24-22)25-15-7-10-18(29-3)17(11-15)26(27)28/h5-12H,4H2,1-3H3,(H,23,24,25).

What are the key properties of 5-(4-ethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine?

5-(4-ethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 436.49 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21010533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).