butane;4-[3-(5-fluoro-2-methyl-1H-indol-3-yl)prop-1-en-2-yl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1-oxide

C33H38FN5O2S — CID 142382857

About butane;4-[3-(5-fluoro-2-methyl-1H-indol-3-yl)prop-1-en-2-yl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1-oxide

butane;4-[3-(5-fluoro-2-methyl-1H-indol-3-yl)prop-1-en-2-yl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1-oxide (PubChem CID 142382857) has the molecular formula C33H38FN5O2S and a molecular weight of 587.77 g/mol. Its IUPAC name is butane;4-[3-(5-fluoro-2-methyl-1H-indol-3-yl)prop-1-en-2-yl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1-oxide.

Molecular Properties

• Compound Name: butane;4-[3-(5-fluoro-2-methyl-1H-indol-3-yl)prop-1-en-2-yl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1-oxide
• PubChem CID: 142382857
• Molecular Formula: C33H38FN5O2S
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.27
• IUPAC Name: butane;4-[3-(5-fluoro-2-methyl-1H-indol-3-yl)prop-1-en-2-yl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1-oxide
• SMILES: C=C(Cc1c(C)[nH]c2ccc(F)cc12)N1CCS(=O)CC1c1ncc(-c2cc3ccccc3nc2OC)[nH]1.CCCC
• InChI: InChI=1S/C29H28FN5O2S.C4H10/c1-17(12-21-18(2)32-25-9-8-20(30)14-22(21)25)35-10-11-38(36)16-27(35)28-31-15-26(33-28)23-13-19-6-4-5-7-24(19)34-29(23)37-3;1-3-4-2/h4-9,13-15,27,32H,1,10-12,16H2,2-3H3,(H,31,33);3-4H2,1-2H3
• InChIKey: STAJJEURPFVHFC-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butane;4-[3-(5-fluoro-2-methyl-1H-indol-3-yl)prop-1-en-2-yl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1-oxide?

The IUPAC name of butane;4-[3-(5-fluoro-2-methyl-1H-indol-3-yl)prop-1-en-2-yl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1-oxide (CID 142382857) is butane;4-[3-(5-fluoro-2-methyl-1H-indol-3-yl)prop-1-en-2-yl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1-oxide.

What is the SMILES notation for butane;4-[3-(5-fluoro-2-methyl-1H-indol-3-yl)prop-1-en-2-yl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1-oxide?

The canonical SMILES for butane;4-[3-(5-fluoro-2-methyl-1H-indol-3-yl)prop-1-en-2-yl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1-oxide is C=C(Cc1c(C)[nH]c2ccc(F)cc12)N1CCS(=O)CC1c1ncc(-c2cc3ccccc3nc2OC)[nH]1.CCCC.

What is the InChIKey of butane;4-[3-(5-fluoro-2-methyl-1H-indol-3-yl)prop-1-en-2-yl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1-oxide?

The InChIKey is STAJJEURPFVHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O2S.C4H10/c1-17(12-21-18(2)32-25-9-8-20(30)14-22(21)25)35-10-11-38(36)16-27(35)28-31-15-26(33-28)23-13-19-6-4-5-7-24(19)34-29(23)37-3;1-3-4-2/h4-9,13-15,27,32H,1,10-12,16H2,2-3H3,(H,31,33);3-4H2,1-2H3.

What are the key properties of butane;4-[3-(5-fluoro-2-methyl-1H-indol-3-yl)prop-1-en-2-yl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1-oxide?

butane;4-[3-(5-fluoro-2-methyl-1H-indol-3-yl)prop-1-en-2-yl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1-oxide has a molecular weight of 587.77 g/mol, XLogP of 7.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butane;4-[3-(5-fluoro-2-methyl-1H-indol-3-yl)prop-1-en-2-yl]-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 142382857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).