4-[2-(1-benzothiophen-2-yl)-7-(1H-pyrrol-2-yl)-3-quinolin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)-1-benzofuran-4-yl]oxadiazole

C36H19N7O2S3 — CID 141184751

IUPAC4-[2-(1-benzothiophen-2-yl)-7-(1H-pyrrol-2-yl)-3-quinolin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)-1-benzofuran-4-yl]oxadiazole
SMILESc1c[nH]c(-c2c(-c3nccs3)c(-c3csnn3)c(-c3conn3)c3c(-c4ccc5ccccc5n4)c(-c4cc5ccccc5s4)oc23)c1
InChIInChI=1S/C36H19N7O2S3/c1-3-8-21-19(6-1)11-12-23(39-21)31-32-28(24-17-44-42-40-24)29(25-18-47-43-41-25)33(36-38-14-15-46-36)30(22-9-5-13-37-22)35(32)45-34(31)27-16-20-7-2-4-10-26(20)48-27/h1-18,37H
InChIKeyNNSTUKQYRPBXGA-UHFFFAOYSA-N
MW677.80 g/mol
LogP10.22
Rot. Bonds6

About 4-[2-(1-benzothiophen-2-yl)-7-(1H-pyrrol-2-yl)-3-quinolin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)-1-benzofuran-4-yl]oxadiazole

4-[2-(1-benzothiophen-2-yl)-7-(1H-pyrrol-2-yl)-3-quinolin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)-1-benzofuran-4-yl]oxadiazole (PubChem CID 141184751) has the molecular formula C36H19N7O2S3 and a molecular weight of 677.80 g/mol. Its IUPAC name is 4-[2-(1-benzothiophen-2-yl)-7-(1H-pyrrol-2-yl)-3-quinolin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)-1-benzofuran-4-yl]oxadiazole.

Molecular Properties

Compound Name4-[2-(1-benzothiophen-2-yl)-7-(1H-pyrrol-2-yl)-3-quinolin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)-1-benzofuran-4-yl]oxadiazole
PubChem CID141184751
Molecular FormulaC36H19N7O2S3
Molecular Weight677.80 g/mol
Exact Mass677.08
IUPAC Name4-[2-(1-benzothiophen-2-yl)-7-(1H-pyrrol-2-yl)-3-quinolin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)-1-benzofuran-4-yl]oxadiazole
SMILESc1c[nH]c(-c2c(-c3nccs3)c(-c3csnn3)c(-c3conn3)c3c(-c4ccc5ccccc5n4)c(-c4cc5ccccc5s4)oc23)c1
InChIInChI=1S/C36H19N7O2S3/c1-3-8-21-19(6-1)11-12-23(39-21)31-32-28(24-17-44-42-40-24)29(25-18-47-43-41-25)33(36-38-14-15-46-36)30(22-9-5-13-37-22)35(32)45-34(31)27-16-20-7-2-4-10-26(20)48-27/h1-18,37H
InChIKeyNNSTUKQYRPBXGA-UHFFFAOYSA-N
XLogP10.22
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.80
LogP ≤ 510.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[2-(1-benzothiophen-2-yl)-7-(1H-pyrrol-2-yl)-3-quinolin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)-1-benzofuran-4-yl]oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzothiophen-2-yl)-7-(1H-pyrrol-2-yl)-3-quinolin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)-1-benzofuran-4-yl]oxadiazole?
The IUPAC name of 4-[2-(1-benzothiophen-2-yl)-7-(1H-pyrrol-2-yl)-3-quinolin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)-1-benzofuran-4-yl]oxadiazole (CID 141184751) is 4-[2-(1-benzothiophen-2-yl)-7-(1H-pyrrol-2-yl)-3-quinolin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)-1-benzofuran-4-yl]oxadiazole.
What is the SMILES notation for 4-[2-(1-benzothiophen-2-yl)-7-(1H-pyrrol-2-yl)-3-quinolin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)-1-benzofuran-4-yl]oxadiazole?
The canonical SMILES for 4-[2-(1-benzothiophen-2-yl)-7-(1H-pyrrol-2-yl)-3-quinolin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)-1-benzofuran-4-yl]oxadiazole is c1c[nH]c(-c2c(-c3nccs3)c(-c3csnn3)c(-c3conn3)c3c(-c4ccc5ccccc5n4)c(-c4cc5ccccc5s4)oc23)c1.
What is the InChIKey of 4-[2-(1-benzothiophen-2-yl)-7-(1H-pyrrol-2-yl)-3-quinolin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)-1-benzofuran-4-yl]oxadiazole?
The InChIKey is NNSTUKQYRPBXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N7O2S3/c1-3-8-21-19(6-1)11-12-23(39-21)31-32-28(24-17-44-42-40-24)29(25-18-47-43-41-25)33(36-38-14-15-46-36)30(22-9-5-13-37-22)35(32)45-34(31)27-16-20-7-2-4-10-26(20)48-27/h1-18,37H.
What are the key properties of 4-[2-(1-benzothiophen-2-yl)-7-(1H-pyrrol-2-yl)-3-quinolin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)-1-benzofuran-4-yl]oxadiazole?
4-[2-(1-benzothiophen-2-yl)-7-(1H-pyrrol-2-yl)-3-quinolin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)-1-benzofuran-4-yl]oxadiazole has a molecular weight of 677.80 g/mol, XLogP of 10.22, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzothiophen-2-yl)-7-(1H-pyrrol-2-yl)-3-quinolin-2-yl-5-(thiadiazol-4-yl)-6-(1,3-thiazol-2-yl)-1-benzofuran-4-yl]oxadiazole is sourced from PubChem (CID 141184751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).