3-methoxy-5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-(1,3-thiazol-5-ylsulfanyl)cyclohex-2-ene-1,4-dione

C22H20N4O6S2 — CID 90746518

About 3-methoxy-5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-(1,3-thiazol-5-ylsulfanyl)cyclohex-2-ene-1,4-dione

3-methoxy-5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-(1,3-thiazol-5-ylsulfanyl)cyclohex-2-ene-1,4-dione (PubChem CID 90746518) has the molecular formula C22H20N4O6S2 and a molecular weight of 500.56 g/mol. Its IUPAC name is 3-methoxy-5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-(1,3-thiazol-5-ylsulfanyl)cyclohex-2-ene-1,4-dione.

Molecular Properties

• Compound Name: 3-methoxy-5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-(1,3-thiazol-5-ylsulfanyl)cyclohex-2-ene-1,4-dione
• PubChem CID: 90746518
• Molecular Formula: C22H20N4O6S2
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.08
• IUPAC Name: 3-methoxy-5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-(1,3-thiazol-5-ylsulfanyl)cyclohex-2-ene-1,4-dione
• SMILES: COCCOc1cc2ncnc(/N=C3/CC(=O)C(Sc4cncs4)=C(OC)C3=O)c2cc1OC
• InChI: InChI=1S/C22H20N4O6S2/c1-29-4-5-32-17-8-13-12(6-16(17)30-2)22(25-10-24-13)26-14-7-15(27)21(20(31-3)19(14)28)34-18-9-23-11-33-18/h6,8-11H,4-5,7H2,1-3H3/b26-14-
• InChIKey: VPXAWMWTPBNQOB-WGARJPEWSA-N
• XLogP: 3.38
• TPSA: 122.09 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-(1,3-thiazol-5-ylsulfanyl)cyclohex-2-ene-1,4-dione?

The IUPAC name of 3-methoxy-5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-(1,3-thiazol-5-ylsulfanyl)cyclohex-2-ene-1,4-dione (CID 90746518) is 3-methoxy-5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-(1,3-thiazol-5-ylsulfanyl)cyclohex-2-ene-1,4-dione.

What is the SMILES notation for 3-methoxy-5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-(1,3-thiazol-5-ylsulfanyl)cyclohex-2-ene-1,4-dione?

The canonical SMILES for 3-methoxy-5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-(1,3-thiazol-5-ylsulfanyl)cyclohex-2-ene-1,4-dione is COCCOc1cc2ncnc(/N=C3/CC(=O)C(Sc4cncs4)=C(OC)C3=O)c2cc1OC.

What is the InChIKey of 3-methoxy-5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-(1,3-thiazol-5-ylsulfanyl)cyclohex-2-ene-1,4-dione?

The InChIKey is VPXAWMWTPBNQOB-WGARJPEWSA-N. The full InChI is InChI=1S/C22H20N4O6S2/c1-29-4-5-32-17-8-13-12(6-16(17)30-2)22(25-10-24-13)26-14-7-15(27)21(20(31-3)19(14)28)34-18-9-23-11-33-18/h6,8-11H,4-5,7H2,1-3H3/b26-14-.

What are the key properties of 3-methoxy-5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-(1,3-thiazol-5-ylsulfanyl)cyclohex-2-ene-1,4-dione?

3-methoxy-5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-(1,3-thiazol-5-ylsulfanyl)cyclohex-2-ene-1,4-dione has a molecular weight of 500.56 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-(1,3-thiazol-5-ylsulfanyl)cyclohex-2-ene-1,4-dione is sourced from PubChem (CID 90746518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).