3-[(4-methoxyphenyl)methyl]-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C30H21N5O2S — CID 18871256

IUPAC3-[(4-methoxyphenyl)methyl]-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nnc3sc(-c4cc(-c5ccc(-c6ccccc6)o5)nc5ccccc45)nn23)cc1
InChIInChI=1S/C30H21N5O2S/c1-36-21-13-11-19(12-14-21)17-28-32-33-30-35(28)34-29(38-30)23-18-25(31-24-10-6-5-9-22(23)24)27-16-15-26(37-27)20-7-3-2-4-8-20/h2-16,18H,17H2,1H3
InChIKeyCMXVKMQFRIIOCE-UHFFFAOYSA-N
MW515.60 g/mol
LogP6.93
Rot. Bonds6

About 3-[(4-methoxyphenyl)methyl]-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(4-methoxyphenyl)methyl]-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 18871256) has the molecular formula C30H21N5O2S and a molecular weight of 515.60 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID18871256
Molecular FormulaC30H21N5O2S
Molecular Weight515.60 g/mol
Exact Mass515.14
IUPAC Name3-[(4-methoxyphenyl)methyl]-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nnc3sc(-c4cc(-c5ccc(-c6ccccc6)o5)nc5ccccc45)nn23)cc1
InChIInChI=1S/C30H21N5O2S/c1-36-21-13-11-19(12-14-21)17-28-32-33-30-35(28)34-29(38-30)23-18-25(31-24-10-6-5-9-22(23)24)27-16-15-26(37-27)20-7-3-2-4-8-20/h2-16,18H,17H2,1H3
InChIKeyCMXVKMQFRIIOCE-UHFFFAOYSA-N
XLogP6.93
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 18871256) is 3-[(4-methoxyphenyl)methyl]-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(Cc2nnc3sc(-c4cc(-c5ccc(-c6ccccc6)o5)nc5ccccc45)nn23)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is CMXVKMQFRIIOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N5O2S/c1-36-21-13-11-19(12-14-21)17-28-32-33-30-35(28)34-29(38-30)23-18-25(31-24-10-6-5-9-22(23)24)27-16-15-26(37-27)20-7-3-2-4-8-20/h2-16,18H,17H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(4-methoxyphenyl)methyl]-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 515.60 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 18871256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).