8-cyclopropyl-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one

C26H22N4O2S — CID 146308993

About 8-cyclopropyl-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one

8-cyclopropyl-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one (PubChem CID 146308993) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 8-cyclopropyl-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 8-cyclopropyl-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one
• PubChem CID: 146308993
• Molecular Formula: C26H22N4O2S
• Molecular Weight: 454.56 g/mol
• Exact Mass: 454.15
• IUPAC Name: 8-cyclopropyl-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one
• SMILES: O=c1[nH]c(-c2cc3ccsc3cn2)nc2c(C3CC3)cc(OCCCc3ccncc3)cc12
• InChI: InChI=1S/C26H22N4O2S/c31-26-21-14-19(32-10-1-2-16-5-8-27-9-6-16)13-20(17-3-4-17)24(21)29-25(30-26)22-12-18-7-11-33-23(18)15-28-22/h5-9,11-15,17H,1-4,10H2,(H,29,30,31)
• InChIKey: OYHGTGMZQPJQPM-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.56
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one?

The IUPAC name of 8-cyclopropyl-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one (CID 146308993) is 8-cyclopropyl-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one.

What is the SMILES notation for 8-cyclopropyl-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one?

The canonical SMILES for 8-cyclopropyl-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one is O=c1[nH]c(-c2cc3ccsc3cn2)nc2c(C3CC3)cc(OCCCc3ccncc3)cc12.

What is the InChIKey of 8-cyclopropyl-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one?

The InChIKey is OYHGTGMZQPJQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c31-26-21-14-19(32-10-1-2-16-5-8-27-9-6-16)13-20(17-3-4-17)24(21)29-25(30-26)22-12-18-7-11-33-23(18)15-28-22/h5-9,11-15,17H,1-4,10H2,(H,29,30,31).

What are the key properties of 8-cyclopropyl-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one?

8-cyclopropyl-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one has a molecular weight of 454.56 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopropyl-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one is sourced from PubChem (CID 146308993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).