2-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole

C20H14N4OS — CID 44588520

IUPAC2-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole
SMILESCSc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)o1
InChIInChI=1S/C20H14N4OS/c1-26-20-24-23-19(25-20)16-11-14-13-9-5-6-10-15(13)21-18(14)17(22-16)12-7-3-2-4-8-12/h2-11,21H,1H3
InChIKeyZGQICUGFYFDDGM-UHFFFAOYSA-N
MW358.43 g/mol
LogP5.16
Rot. Bonds3

About 2-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole

2-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole (PubChem CID 44588520) has the molecular formula C20H14N4OS and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole
PubChem CID44588520
Molecular FormulaC20H14N4OS
Molecular Weight358.43 g/mol
Exact Mass358.09
IUPAC Name2-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole
SMILESCSc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)o1
InChIInChI=1S/C20H14N4OS/c1-26-20-24-23-19(25-20)16-11-14-13-9-5-6-10-15(13)21-18(14)17(22-16)12-7-3-2-4-8-12/h2-11,21H,1H3
InChIKeyZGQICUGFYFDDGM-UHFFFAOYSA-N
XLogP5.16
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.43
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole (CID 44588520) is 2-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole is CSc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)o1.
What is the InChIKey of 2-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole?
The InChIKey is ZGQICUGFYFDDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4OS/c1-26-20-24-23-19(25-20)16-11-14-13-9-5-6-10-15(13)21-18(14)17(22-16)12-7-3-2-4-8-12/h2-11,21H,1H3.
What are the key properties of 2-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole?
2-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole has a molecular weight of 358.43 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 44588520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).