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

C38H29N3O2S2 — CID 139230812

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

1-(4-methoxyphenyl)-3a-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (PubChem CID 139230812) has the molecular formula C38H29N3O2S2 and a molecular weight of 623.80 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3a-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-3a-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
• PubChem CID: 139230812
• Molecular Formula: C38H29N3O2S2
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.17
• IUPAC Name: 1-(4-methoxyphenyl)-3a-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
• SMILES: COc1ccc(C2=NOC3(c4ccccc4)CC(c4cc5ccccc5nc4Sc4ccccc4)Sc4ccccc4N23)cc1
• InChI: InChI=1S/C38H29N3O2S2/c1-42-29-22-20-26(21-23-29)36-40-43-38(28-13-4-2-5-14-28)25-35(45-34-19-11-10-18-33(34)41(36)38)31-24-27-12-8-9-17-32(27)39-37(31)44-30-15-6-3-7-16-30/h2-24,35H,25H2,1H3
• InChIKey: JMTZAMGWDZKMLB-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 46.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(4-methoxyphenyl)-3a-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (CID 139230812) is 1-(4-methoxyphenyl)-3a-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.

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

The canonical SMILES for 1-(4-methoxyphenyl)-3a-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is COc1ccc(C2=NOC3(c4ccccc4)CC(c4cc5ccccc5nc4Sc4ccccc4)Sc4ccccc4N23)cc1.

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

The InChIKey is JMTZAMGWDZKMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N3O2S2/c1-42-29-22-20-26(21-23-29)36-40-43-38(28-13-4-2-5-14-28)25-35(45-34-19-11-10-18-33(34)41(36)38)31-24-27-12-8-9-17-32(27)39-37(31)44-30-15-6-3-7-16-30/h2-24,35H,25H2,1H3.

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

1-(4-methoxyphenyl)-3a-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine has a molecular weight of 623.80 g/mol, XLogP of 9.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-3a-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is sourced from PubChem (CID 139230812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).