(2-chloro-7-methylquinolin-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate

C23H20ClN3O3S — CID 31751944

About (2-chloro-7-methylquinolin-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate

(2-chloro-7-methylquinolin-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 31751944) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is (2-chloro-7-methylquinolin-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (2-chloro-7-methylquinolin-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
• PubChem CID: 31751944
• Molecular Formula: C23H20ClN3O3S
• Molecular Weight: 453.95 g/mol
• Exact Mass: 453.09
• IUPAC Name: (2-chloro-7-methylquinolin-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
• SMILES: Cc1ccc2cc(COC(=O)c3cccnc3SCc3c(C)noc3C)c(Cl)nc2c1
• InChI: InChI=1S/C23H20ClN3O3S/c1-13-6-7-16-10-17(21(24)26-20(16)9-13)11-29-23(28)18-5-4-8-25-22(18)31-12-19-14(2)27-30-15(19)3/h4-10H,11-12H2,1-3H3
• InChIKey: MOHSWYOMISNOJJ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 78.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.95
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methylquinolin-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?

The IUPAC name of (2-chloro-7-methylquinolin-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate (CID 31751944) is (2-chloro-7-methylquinolin-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate.

What is the SMILES notation for (2-chloro-7-methylquinolin-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?

The canonical SMILES for (2-chloro-7-methylquinolin-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is Cc1ccc2cc(COC(=O)c3cccnc3SCc3c(C)noc3C)c(Cl)nc2c1.

What is the InChIKey of (2-chloro-7-methylquinolin-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?

The InChIKey is MOHSWYOMISNOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-13-6-7-16-10-17(21(24)26-20(16)9-13)11-29-23(28)18-5-4-8-25-22(18)31-12-19-14(2)27-30-15(19)3/h4-10H,11-12H2,1-3H3.

What are the key properties of (2-chloro-7-methylquinolin-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate?

(2-chloro-7-methylquinolin-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 453.95 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-7-methylquinolin-3-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 31751944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).