3a-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine

C38H28ClN3O2S2 — CID 139230803

About 3a-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine

3a-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (PubChem CID 139230803) has the molecular formula C38H28ClN3O2S2 and a molecular weight of 658.25 g/mol. Its IUPAC name is 3a-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.

Molecular Properties

• Compound Name: 3a-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
• PubChem CID: 139230803
• Molecular Formula: C38H28ClN3O2S2
• Molecular Weight: 658.25 g/mol
• Exact Mass: 657.13
• IUPAC Name: 3a-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
• SMILES: COc1ccc(C2=NOC3(c4ccc(Cl)cc4)CC(c4cc5ccccc5nc4Sc4ccccc4)Sc4ccccc4N23)cc1
• InChI: InChI=1S/C38H28ClN3O2S2/c1-43-29-21-15-25(16-22-29)36-41-44-38(27-17-19-28(39)20-18-27)24-35(46-34-14-8-7-13-33(34)42(36)38)31-23-26-9-5-6-12-32(26)40-37(31)45-30-10-3-2-4-11-30/h2-23,35H,24H2,1H3
• InChIKey: KKPWXBURSBQHRM-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 46.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.25
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3a-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?

The IUPAC name of 3a-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (CID 139230803) is 3a-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.

What is the SMILES notation for 3a-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?

The canonical SMILES for 3a-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is COc1ccc(C2=NOC3(c4ccc(Cl)cc4)CC(c4cc5ccccc5nc4Sc4ccccc4)Sc4ccccc4N23)cc1.

What is the InChIKey of 3a-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?

The InChIKey is KKPWXBURSBQHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28ClN3O2S2/c1-43-29-21-15-25(16-22-29)36-41-44-38(27-17-19-28(39)20-18-27)24-35(46-34-14-8-7-13-33(34)42(36)38)31-23-26-9-5-6-12-32(26)40-37(31)45-30-10-3-2-4-11-30/h2-23,35H,24H2,1H3.

What are the key properties of 3a-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?

3a-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine has a molecular weight of 658.25 g/mol, XLogP of 10.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3a-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is sourced from PubChem (CID 139230803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).