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

C39H31N3O3S2 — CID 139230816

IUPAC1,3a-bis(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
SMILESCOc1ccc(C2=NOC3(c4ccc(OC)cc4)CC(c4cc5ccccc5nc4Sc4ccccc4)Sc4ccccc4N23)cc1
InChIInChI=1S/C39H31N3O3S2/c1-43-29-20-16-26(17-21-29)37-41-45-39(28-18-22-30(44-2)23-19-28)25-36(47-35-15-9-8-14-34(35)42(37)39)32-24-27-10-6-7-13-33(27)40-38(32)46-31-11-4-3-5-12-31/h3-24,36H,25H2,1-2H3
InChIKeyBFFZJQVHALBEKZ-UHFFFAOYSA-N
MW653.83 g/mol
LogP9.69
Rot. Bonds7

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

1,3a-bis(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (PubChem CID 139230816) has the molecular formula C39H31N3O3S2 and a molecular weight of 653.83 g/mol. Its IUPAC name is 1,3a-bis(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.

Molecular Properties

Compound Name1,3a-bis(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
PubChem CID139230816
Molecular FormulaC39H31N3O3S2
Molecular Weight653.83 g/mol
Exact Mass653.18
IUPAC Name1,3a-bis(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
SMILESCOc1ccc(C2=NOC3(c4ccc(OC)cc4)CC(c4cc5ccccc5nc4Sc4ccccc4)Sc4ccccc4N23)cc1
InChIInChI=1S/C39H31N3O3S2/c1-43-29-20-16-26(17-21-29)37-41-45-39(28-18-22-30(44-2)23-19-28)25-36(47-35-15-9-8-14-34(35)42(37)39)32-24-27-10-6-7-13-33(27)40-38(32)46-31-11-4-3-5-12-31/h3-24,36H,25H2,1-2H3
InChIKeyBFFZJQVHALBEKZ-UHFFFAOYSA-N
XLogP9.69
TPSA56.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3a-bis(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The IUPAC name of 1,3a-bis(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (CID 139230816) is 1,3a-bis(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 1,3a-bis(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The canonical SMILES for 1,3a-bis(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(OC)cc4)CC(c4cc5ccccc5nc4Sc4ccccc4)Sc4ccccc4N23)cc1.
What is the InChIKey of 1,3a-bis(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The InChIKey is BFFZJQVHALBEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N3O3S2/c1-43-29-20-16-26(17-21-29)37-41-45-39(28-18-22-30(44-2)23-19-28)25-36(47-35-15-9-8-14-34(35)42(37)39)32-24-27-10-6-7-13-33(27)40-38(32)46-31-11-4-3-5-12-31/h3-24,36H,25H2,1-2H3.
What are the key properties of 1,3a-bis(4-methoxyphenyl)-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
1,3a-bis(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 653.83 g/mol, XLogP of 9.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3a-bis(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 139230816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).