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

C38H29N3O2S2 — CID 139230814

IUPAC3a-(4-methoxyphenyl)-1-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
SMILESCOc1ccc(C23CC(c4cc5ccccc5nc4Sc4ccccc4)Sc4ccccc4N2C(c2ccccc2)=NO3)cc1
InChIInChI=1S/C38H29N3O2S2/c1-42-29-22-20-28(21-23-29)38-25-35(31-24-27-14-8-9-17-32(27)39-37(31)44-30-15-6-3-7-16-30)45-34-19-11-10-18-33(34)41(38)36(40-43-38)26-12-4-2-5-13-26/h2-24,35H,25H2,1H3
InChIKeySCKMITDBWANFLJ-UHFFFAOYSA-N
MW623.80 g/mol
LogP9.68
Rot. Bonds6

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

3a-(4-methoxyphenyl)-1-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (PubChem CID 139230814) has the molecular formula C38H29N3O2S2 and a molecular weight of 623.80 g/mol. Its IUPAC name is 3a-(4-methoxyphenyl)-1-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine.

Molecular Properties

Compound Name3a-(4-methoxyphenyl)-1-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
PubChem CID139230814
Molecular FormulaC38H29N3O2S2
Molecular Weight623.80 g/mol
Exact Mass623.17
IUPAC Name3a-(4-methoxyphenyl)-1-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
SMILESCOc1ccc(C23CC(c4cc5ccccc5nc4Sc4ccccc4)Sc4ccccc4N2C(c2ccccc2)=NO3)cc1
InChIInChI=1S/C38H29N3O2S2/c1-42-29-22-20-28(21-23-29)38-25-35(31-24-27-14-8-9-17-32(27)39-37(31)44-30-15-6-3-7-16-30)45-34-19-11-10-18-33(34)41(38)36(40-43-38)26-12-4-2-5-13-26/h2-24,35H,25H2,1H3
InChIKeySCKMITDBWANFLJ-UHFFFAOYSA-N
XLogP9.68
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.80
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3a-(4-methoxyphenyl)-1-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The IUPAC name of 3a-(4-methoxyphenyl)-1-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine (CID 139230814) is 3a-(4-methoxyphenyl)-1-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 3a-(4-methoxyphenyl)-1-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The canonical SMILES for 3a-(4-methoxyphenyl)-1-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is COc1ccc(C23CC(c4cc5ccccc5nc4Sc4ccccc4)Sc4ccccc4N2C(c2ccccc2)=NO3)cc1.
What is the InChIKey of 3a-(4-methoxyphenyl)-1-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
The InChIKey is SCKMITDBWANFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N3O2S2/c1-42-29-22-20-28(21-23-29)38-25-35(31-24-27-14-8-9-17-32(27)39-37(31)44-30-15-6-3-7-16-30)45-34-19-11-10-18-33(34)41(38)36(40-43-38)26-12-4-2-5-13-26/h2-24,35H,25H2,1H3.
What are the key properties of 3a-(4-methoxyphenyl)-1-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine?
3a-(4-methoxyphenyl)-1-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 3a-(4-methoxyphenyl)-1-phenyl-5-(2-phenylsulfanylquinolin-3-yl)-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine is sourced from PubChem (CID 139230814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).