8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one

C40H45Cl2N5O7S2 — CID 157260991

About 8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one

8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one (PubChem CID 157260991) has the molecular formula C40H45Cl2N5O7S2 and a molecular weight of 842.87 g/mol. Its IUPAC name is 8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one.

Molecular Properties

• Compound Name: 8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one
• PubChem CID: 157260991
• Molecular Formula: C40H45Cl2N5O7S2
• Molecular Weight: 842.87 g/mol
• Exact Mass: 841.21
• IUPAC Name: 8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one
• SMILES: CC(C)c1csc(-c2cc(=O)c3ccc(OCCN4CCOCC4)c(Cl)c3[nH]2)n1.COC(COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1Cl)OC
• InChI: InChI=1S/C21H24ClN3O3S.C19H21ClN2O4S/c1-13(2)16-12-29-21(24-16)15-11-17(26)14-3-4-18(19(22)20(14)23-15)28-10-7-25-5-8-27-9-6-25;1-10(2)13-9-27-19(22-13)12-7-14(23)11-5-6-15(17(20)18(11)21-12)26-8-16(24-3)25-4/h3-4,11-13H,5-10H2,1-2H3,(H,23,26);5-7,9-10,16H,8H2,1-4H3,(H,21,23)
• InChIKey: AXLJDTKNSOAYFD-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 140.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.87
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one?

The IUPAC name of 8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one (CID 157260991) is 8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one.

What is the SMILES notation for 8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one?

The canonical SMILES for 8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one is CC(C)c1csc(-c2cc(=O)c3ccc(OCCN4CCOCC4)c(Cl)c3[nH]2)n1.COC(COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1Cl)OC.

What is the InChIKey of 8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one?

The InChIKey is AXLJDTKNSOAYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S.C19H21ClN2O4S/c1-13(2)16-12-29-21(24-16)15-11-17(26)14-3-4-18(19(22)20(14)23-15)28-10-7-25-5-8-27-9-6-25;1-10(2)13-9-27-19(22-13)12-7-14(23)11-5-6-15(17(20)18(11)21-12)26-8-16(24-3)25-4/h3-4,11-13H,5-10H2,1-2H3,(H,23,26);5-7,9-10,16H,8H2,1-4H3,(H,21,23).

What are the key properties of 8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one?

8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one has a molecular weight of 842.87 g/mol, XLogP of 8.57, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one is sourced from PubChem (CID 157260991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).