4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole

C40H23N3O2S2 — CID 141280255

IUPAC4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole
SMILESc1c[nH]c(-c2cc(-c3cc4ccccc4s3)c(-c3occ4ccccc34)c(-c3cc4ccccc4o3)c2-c2cccc3snnc23)c1
InChIInChI=1S/C40H23N3O2S2/c1-4-12-26-25(11-1)22-44-40(26)37-29(35-20-24-10-3-6-16-33(24)46-35)21-28(30-14-8-18-41-30)36(27-13-7-17-34-39(27)42-43-47-34)38(37)32-19-23-9-2-5-15-31(23)45-32/h1-22,41H
InChIKeyDCLLZMRDMWDZFA-UHFFFAOYSA-N
MW641.78 g/mol
LogP12.06
Rot. Bonds5

About 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole

4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole (PubChem CID 141280255) has the molecular formula C40H23N3O2S2 and a molecular weight of 641.78 g/mol. Its IUPAC name is 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole
PubChem CID141280255
Molecular FormulaC40H23N3O2S2
Molecular Weight641.78 g/mol
Exact Mass641.12
IUPAC Name4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole
SMILESc1c[nH]c(-c2cc(-c3cc4ccccc4s3)c(-c3occ4ccccc34)c(-c3cc4ccccc4o3)c2-c2cccc3snnc23)c1
InChIInChI=1S/C40H23N3O2S2/c1-4-12-26-25(11-1)22-44-40(26)37-29(35-20-24-10-3-6-16-33(24)46-35)21-28(30-14-8-18-41-30)36(27-13-7-17-34-39(27)42-43-47-34)38(37)32-19-23-9-2-5-15-31(23)45-32/h1-22,41H
InChIKeyDCLLZMRDMWDZFA-UHFFFAOYSA-N
XLogP12.06
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.78
LogP ≤ 512.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole with MolForge

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Related Compounds

1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
CID 69494068
2-[3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-ylphenyl]-1H-indole
CID 90755845
7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
CID 90928440
2-[[2-[2-[2-[2-[4-(furan-2-yl)-3-thiophen-2-yl-1H-pyrrol-2-yl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 91399156
2-[[2-[2-[2-[2-[3-(furan-2-yl)-5-naphthalen-1-yl-4-(1H-pyrrol-2-yl)-2-thiophen-2-ylphenyl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 123289308
5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline
CID 140968611
5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
CID 140978008
4-[3-(1H-benzotriazol-4-yl)-2-naphthalen-1-ylsulfanyl-6-(1H-pyrrol-2-yl)-5-thieno[3,2-b]thiophen-5-yl-1-benzofuran-4-yl]thiadiazole
CID 140997304
3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole
CID 140997535
1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole
CID 141019378
1-[2-(1-benzofuran-2-yl)-3-(2,3-dihydroindol-1-yl)-4-(3H-indol-2-yl)-1-benzothiophen-5-yl]-2H-isoindole
CID 141036926
6-(1-benzofuran-2-yl)-5-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)indazole
CID 141039510

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole?
The IUPAC name of 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole (CID 141280255) is 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole.
What is the SMILES notation for 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole?
The canonical SMILES for 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole is c1c[nH]c(-c2cc(-c3cc4ccccc4s3)c(-c3occ4ccccc34)c(-c3cc4ccccc4o3)c2-c2cccc3snnc23)c1.
What is the InChIKey of 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole?
The InChIKey is DCLLZMRDMWDZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3O2S2/c1-4-12-26-25(11-1)22-44-40(26)37-29(35-20-24-10-3-6-16-33(24)46-35)21-28(30-14-8-18-41-30)36(27-13-7-17-34-39(27)42-43-47-34)38(37)32-19-23-9-2-5-15-31(23)45-32/h1-22,41H.
What are the key properties of 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole?
4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole has a molecular weight of 641.78 g/mol, XLogP of 12.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole is sourced from PubChem (CID 141280255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).