[4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

C27H30ClN5O4S — CID 118022242

About [4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

[4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118022242) has the molecular formula C27H30ClN5O4S and a molecular weight of 556.09 g/mol. Its IUPAC name is [4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

• Compound Name: [4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
• PubChem CID: 118022242
• Molecular Formula: C27H30ClN5O4S
• Molecular Weight: 556.09 g/mol
• Exact Mass: 555.17
• IUPAC Name: [4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
• SMILES: COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C27H30ClN5O4S/c1-16-5-7-22(17(2)30-16)27(34,24-15-29-32-33(24)3)19-6-8-23-20(14-19)25(28)21(26(31-23)37-4)13-18-9-11-38(35,36)12-10-18/h5-8,14-15,18,34H,9-13H2,1-4H3
• InChIKey: ZEBDXLBFXAILOV-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 120.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.09
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The IUPAC name of [4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 118022242) is [4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

What is the SMILES notation for [4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The canonical SMILES for [4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CC1CCS(=O)(=O)CC1.

What is the InChIKey of [4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The InChIKey is ZEBDXLBFXAILOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O4S/c1-16-5-7-22(17(2)30-16)27(34,24-15-29-32-33(24)3)19-6-8-23-20(14-19)25(28)21(26(31-23)37-4)13-18-9-11-38(35,36)12-10-18/h5-8,14-15,18,34H,9-13H2,1-4H3.

What are the key properties of [4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

[4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 556.09 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118022242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).