2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one

C32H31ClN4O3S2 — CID 157113587

About 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one

2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one (PubChem CID 157113587) has the molecular formula C32H31ClN4O3S2 and a molecular weight of 619.21 g/mol. Its IUPAC name is 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one.

Molecular Properties

• Compound Name: 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one
• PubChem CID: 157113587
• Molecular Formula: C32H31ClN4O3S2
• Molecular Weight: 619.21 g/mol
• Exact Mass: 618.15
• IUPAC Name: 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one
• SMILES: COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1.COc1ccc2c(Cl)cc(-c3nc(C(C)C)cs3)nc2c1
• InChI: InChI=1S/C16H15ClN2OS.C16H16N2O2S/c1-9(2)15-8-21-16(19-15)14-7-12(17)11-5-4-10(20-3)6-13(11)18-14;1-9(2)14-8-21-16(18-14)13-7-15(19)11-5-4-10(20-3)6-12(11)17-13/h4-9H,1-3H3;4-9H,1-3H3,(H,17,19)
• InChIKey: AHDBDVRRLPKUCL-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.21
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one?

The IUPAC name of 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one (CID 157113587) is 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one.

What is the SMILES notation for 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one?

The canonical SMILES for 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one is COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1.COc1ccc2c(Cl)cc(-c3nc(C(C)C)cs3)nc2c1.

What is the InChIKey of 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one?

The InChIKey is AHDBDVRRLPKUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS.C16H16N2O2S/c1-9(2)15-8-21-16(19-15)14-7-12(17)11-5-4-10(20-3)6-13(11)18-14;1-9(2)14-8-21-16(18-14)13-7-15(19)11-5-4-10(20-3)6-12(11)17-13/h4-9H,1-3H3;4-9H,1-3H3,(H,17,19).

What are the key properties of 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one?

2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one has a molecular weight of 619.21 g/mol, XLogP of 8.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one is sourced from PubChem (CID 157113587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).