2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)propanamide

C22H24Cl2N4O3S — CID 42981848

About 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)propanamide

2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)propanamide (PubChem CID 42981848) has the molecular formula C22H24Cl2N4O3S and a molecular weight of 495.43 g/mol. Its IUPAC name is 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)propanamide.

Molecular Properties

• Compound Name: 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)propanamide
• PubChem CID: 42981848
• Molecular Formula: C22H24Cl2N4O3S
• Molecular Weight: 495.43 g/mol
• Exact Mass: 494.09
• IUPAC Name: 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)propanamide
• SMILES: CC(C)OCCCn1c(SC(C)C(=O)Nc2ccc(Cl)cn2)nc2cc(Cl)ccc2c1=O
• InChI: InChI=1S/C22H24Cl2N4O3S/c1-13(2)31-10-4-9-28-21(30)17-7-5-15(23)11-18(17)26-22(28)32-14(3)20(29)27-19-8-6-16(24)12-25-19/h5-8,11-14H,4,9-10H2,1-3H3,(H,25,27,29)
• InChIKey: AGRJGOXEZCDDMQ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.43
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)propanamide?

The IUPAC name of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)propanamide (CID 42981848) is 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)propanamide.

What is the SMILES notation for 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)propanamide?

The canonical SMILES for 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)propanamide is CC(C)OCCCn1c(SC(C)C(=O)Nc2ccc(Cl)cn2)nc2cc(Cl)ccc2c1=O.

What is the InChIKey of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)propanamide?

The InChIKey is AGRJGOXEZCDDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O3S/c1-13(2)31-10-4-9-28-21(30)17-7-5-15(23)11-18(17)26-22(28)32-14(3)20(29)27-19-8-6-16(24)12-25-19/h5-8,11-14H,4,9-10H2,1-3H3,(H,25,27,29).

What are the key properties of 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)propanamide?

2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)propanamide has a molecular weight of 495.43 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)propanamide is sourced from PubChem (CID 42981848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).