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

C27H20N4OS — CID 177372337

IUPAC2-[(3-methylphenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole
SMILESCc1cccc(CSc2nnc(-c3cc4c([nH]c5ccccc54)c(-c4ccccc4)n3)o2)c1
InChIInChI=1S/C27H20N4OS/c1-17-8-7-9-18(14-17)16-33-27-31-30-26(32-27)23-15-21-20-12-5-6-13-22(20)28-25(21)24(29-23)19-10-3-2-4-11-19/h2-15,28H,16H2,1H3
InChIKeyUCVGSPOZQLCFMN-UHFFFAOYSA-N
MW448.55 g/mol
LogP7.03
Rot. Bonds5

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

2-[(3-methylphenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole (PubChem CID 177372337) has the molecular formula C27H20N4OS and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole
PubChem CID177372337
Molecular FormulaC27H20N4OS
Molecular Weight448.55 g/mol
Exact Mass448.14
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole
SMILESCc1cccc(CSc2nnc(-c3cc4c([nH]c5ccccc54)c(-c4ccccc4)n3)o2)c1
InChIInChI=1S/C27H20N4OS/c1-17-8-7-9-18(14-17)16-33-27-31-30-26(32-27)23-15-21-20-12-5-6-13-22(20)28-25(21)24(29-23)19-10-3-2-4-11-19/h2-15,28H,16H2,1H3
InChIKeyUCVGSPOZQLCFMN-UHFFFAOYSA-N
XLogP7.03
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole (CID 177372337) is 2-[(3-methylphenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole is Cc1cccc(CSc2nnc(-c3cc4c([nH]c5ccccc54)c(-c4ccccc4)n3)o2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole?
The InChIKey is UCVGSPOZQLCFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4OS/c1-17-8-7-9-18(14-17)16-33-27-31-30-26(32-27)23-15-21-20-12-5-6-13-22(20)28-25(21)24(29-23)19-10-3-2-4-11-19/h2-15,28H,16H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole?
2-[(3-methylphenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole has a molecular weight of 448.55 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-5-(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 177372337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).