5-[4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(furan-2-yl)-3-thiophen-2-ylpyrrol-1-yl]-1H-tetrazole

C29H17N5O2S2 — CID 141051880

IUPAC5-[4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(furan-2-yl)-3-thiophen-2-ylpyrrol-1-yl]-1H-tetrazole
SMILESc1coc(-c2c(-c3cc4ccccc4o3)c(-c3cccs3)c(-c3cc4ccccc4s3)n2-c2nnn[nH]2)c1
InChIInChI=1S/C29H17N5O2S2/c1-3-9-19-17(7-1)15-21(36-19)25-26(23-12-6-14-37-23)28(24-16-18-8-2-4-11-22(18)38-24)34(29-30-32-33-31-29)27(25)20-10-5-13-35-20/h1-16H,(H,30,31,32,33)
InChIKeyCATRIHHUZBBWQE-UHFFFAOYSA-N
MW531.62 g/mol
LogP8.27
Rot. Bonds5

About 5-[4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(furan-2-yl)-3-thiophen-2-ylpyrrol-1-yl]-1H-tetrazole

5-[4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(furan-2-yl)-3-thiophen-2-ylpyrrol-1-yl]-1H-tetrazole (PubChem CID 141051880) has the molecular formula C29H17N5O2S2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 5-[4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(furan-2-yl)-3-thiophen-2-ylpyrrol-1-yl]-1H-tetrazole.

Molecular Properties

Compound Name5-[4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(furan-2-yl)-3-thiophen-2-ylpyrrol-1-yl]-1H-tetrazole
PubChem CID141051880
Molecular FormulaC29H17N5O2S2
Molecular Weight531.62 g/mol
Exact Mass531.08
IUPAC Name5-[4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(furan-2-yl)-3-thiophen-2-ylpyrrol-1-yl]-1H-tetrazole
SMILESc1coc(-c2c(-c3cc4ccccc4o3)c(-c3cccs3)c(-c3cc4ccccc4s3)n2-c2nnn[nH]2)c1
InChIInChI=1S/C29H17N5O2S2/c1-3-9-19-17(7-1)15-21(36-19)25-26(23-12-6-14-37-23)28(24-16-18-8-2-4-11-22(18)38-24)34(29-30-32-33-31-29)27(25)20-10-5-13-35-20/h1-16H,(H,30,31,32,33)
InChIKeyCATRIHHUZBBWQE-UHFFFAOYSA-N
XLogP8.27
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-5,6-dithiophen-2-ylphenyl]-1H-indole
CID 141275777
4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole
CID 141105122
5-(1-benzofuran-2-yl)-4-thiophen-2-yl-1H-pyrazol-3-amine
CID 62503235
2-[2-(1-benzofuran-3-yl)-6-(furan-2-yl)-5-naphthalen-1-yl-4-phenyl-3-thiophen-2-ylphenyl]-1-benzofuran
CID 141190760
3-(1-benzofuran-2-yl)-1-methyl-4-thiophen-2-ylpyrazol-5-amine
CID 62503065
4-(1-benzofuran-2-yl)-2-(furan-2-yl)-1,3-thiazole
CID 32500831
2-(furan-2-yl)-5-thiophen-2-yl-1H-pyrrole
CID 126723370
2-[3-(1-benzofuran-3-yl)-5-(furan-2-yl)-6-naphthalen-1-yl-2-thiophen-2-yl-1-benzothiophen-4-yl]-1-benzofuran
CID 141190757
2-[3-(1-benzofuran-2-yl)-4-(1-benzofuran-3-yl)-2-(furan-2-yl)-5-thiophen-2-ylphenyl]pyridine
CID 141096355
2,4-bis(1-benzothiophen-2-yl)-3-(4-chlorophenyl)-5-thiophen-2-ylfuran
CID 155929966
2-(10-thiophen-2-ylanthracen-9-yl)furan
CID 163364351
6-(1-benzofuran-2-yl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163955

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(furan-2-yl)-3-thiophen-2-ylpyrrol-1-yl]-1H-tetrazole?
The IUPAC name of 5-[4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(furan-2-yl)-3-thiophen-2-ylpyrrol-1-yl]-1H-tetrazole (CID 141051880) is 5-[4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(furan-2-yl)-3-thiophen-2-ylpyrrol-1-yl]-1H-tetrazole.
What is the SMILES notation for 5-[4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(furan-2-yl)-3-thiophen-2-ylpyrrol-1-yl]-1H-tetrazole?
The canonical SMILES for 5-[4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(furan-2-yl)-3-thiophen-2-ylpyrrol-1-yl]-1H-tetrazole is c1coc(-c2c(-c3cc4ccccc4o3)c(-c3cccs3)c(-c3cc4ccccc4s3)n2-c2nnn[nH]2)c1.
What is the InChIKey of 5-[4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(furan-2-yl)-3-thiophen-2-ylpyrrol-1-yl]-1H-tetrazole?
The InChIKey is CATRIHHUZBBWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N5O2S2/c1-3-9-19-17(7-1)15-21(36-19)25-26(23-12-6-14-37-23)28(24-16-18-8-2-4-11-22(18)38-24)34(29-30-32-33-31-29)27(25)20-10-5-13-35-20/h1-16H,(H,30,31,32,33).
What are the key properties of 5-[4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(furan-2-yl)-3-thiophen-2-ylpyrrol-1-yl]-1H-tetrazole?
5-[4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(furan-2-yl)-3-thiophen-2-ylpyrrol-1-yl]-1H-tetrazole has a molecular weight of 531.62 g/mol, XLogP of 8.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(furan-2-yl)-3-thiophen-2-ylpyrrol-1-yl]-1H-tetrazole is sourced from PubChem (CID 141051880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).