7-methoxy-1-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]heptan-2-one

C29H32N4O4S — CID 158802073

About 7-methoxy-1-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]heptan-2-one

7-methoxy-1-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]heptan-2-one (PubChem CID 158802073) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is 7-methoxy-1-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]heptan-2-one.

Molecular Properties

• Compound Name: 7-methoxy-1-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]heptan-2-one
• PubChem CID: 158802073
• Molecular Formula: C29H32N4O4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.21
• IUPAC Name: 7-methoxy-1-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]heptan-2-one
• SMILES: COCCCCCC(=O)Cc1cccc(Nc2ncc3ccc4sc(C(=O)N5CCOCC5)cc4c3n2)c1
• InChI: InChI=1S/C29H32N4O4S/c1-36-13-4-2-3-8-23(34)17-20-6-5-7-22(16-20)31-29-30-19-21-9-10-25-24(27(21)32-29)18-26(38-25)28(35)33-11-14-37-15-12-33/h5-7,9-10,16,18-19H,2-4,8,11-15,17H2,1H3,(H,30,31,32)
• InChIKey: ITPMZLQYLSUJAX-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]heptan-2-one?

The IUPAC name of 7-methoxy-1-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]heptan-2-one (CID 158802073) is 7-methoxy-1-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]heptan-2-one.

What is the SMILES notation for 7-methoxy-1-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]heptan-2-one?

The canonical SMILES for 7-methoxy-1-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]heptan-2-one is COCCCCCC(=O)Cc1cccc(Nc2ncc3ccc4sc(C(=O)N5CCOCC5)cc4c3n2)c1.

What is the InChIKey of 7-methoxy-1-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]heptan-2-one?

The InChIKey is ITPMZLQYLSUJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-36-13-4-2-3-8-23(34)17-20-6-5-7-22(16-20)31-29-30-19-21-9-10-25-24(27(21)32-29)18-26(38-25)28(35)33-11-14-37-15-12-33/h5-7,9-10,16,18-19H,2-4,8,11-15,17H2,1H3,(H,30,31,32).

What are the key properties of 7-methoxy-1-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]heptan-2-one?

7-methoxy-1-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]heptan-2-one has a molecular weight of 532.67 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-1-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]heptan-2-one is sourced from PubChem (CID 158802073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).