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

C38H22N4O2S2 — CID 141105122

IUPAC4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole
SMILESc1coc(-c2c(-c3cccc4[nH]nnc34)c(-c3cc4ccccc4[nH]3)cc3oc(-c4cc5ccccc5s4)c(-c4cccs4)c23)c1
InChIInChI=1S/C38H22N4O2S2/c1-3-11-25-21(8-1)18-27(39-25)24-20-29-35(34(28-13-6-16-43-28)33(24)23-10-5-12-26-37(23)41-42-40-26)36(31-15-7-17-45-31)38(44-29)32-19-22-9-2-4-14-30(22)46-32/h1-20,39H,(H,40,41,42)
InChIKeyHQCCDYVCLLJXEP-UHFFFAOYSA-N
MW630.75 g/mol
LogP11.39
Rot. Bonds5

About 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

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 (PubChem CID 141105122) has the molecular formula C38H22N4O2S2 and a molecular weight of 630.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole
PubChem CID141105122
Molecular FormulaC38H22N4O2S2
Molecular Weight630.75 g/mol
Exact Mass630.12
IUPAC Name4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole
SMILESc1coc(-c2c(-c3cccc4[nH]nnc34)c(-c3cc4ccccc4[nH]3)cc3oc(-c4cc5ccccc5s4)c(-c4cccs4)c23)c1
InChIInChI=1S/C38H22N4O2S2/c1-3-11-25-21(8-1)18-27(39-25)24-20-29-35(34(28-13-6-16-43-28)33(24)23-10-5-12-26-37(23)41-42-40-26)36(31-15-7-17-45-31)38(44-29)32-19-22-9-2-4-14-30(22)46-32/h1-20,39H,(H,40,41,42)
InChIKeyHQCCDYVCLLJXEP-UHFFFAOYSA-N
XLogP11.39
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 511.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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
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
6-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(furan-2-yl)-3,5-bis(1H-indol-2-yl)chromen-2-one
CID 141056962
2-(furan-2-yl)-4-naphthalen-1-yl-5-phenyl-3-thiophen-2-yl-1H-pyrrole
CID 141196751
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-(furan-2-yl)-2-thiophen-2-ylchromen-4-one
CID 141451140
2,4-bis(1-benzothiophen-2-yl)-3-(4-chlorophenyl)-5-thiophen-2-ylfuran
CID 155929966
2-dibenzothiophen-1-yl-1H-indole
CID 175594663
2-(furan-2-yl)-5-thiophen-2-yl-1H-pyrrole
CID 126723370
2-(10-thiophen-2-ylanthracen-9-yl)furan
CID 163364351
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
1-[10-(furan-2-yl)anthracen-9-yl]-8-(10-thiophen-2-ylanthracen-9-yl)dibenzofuran
CID 166706189

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1coc(-c2c(-c3cccc4[nH]nnc34)c(-c3cc4ccccc4[nH]3)cc3oc(-c4cc5ccccc5s4)c(-c4cccs4)c23)c1.
What is the InChIKey of 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?
The InChIKey is HQCCDYVCLLJXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4O2S2/c1-3-11-25-21(8-1)18-27(39-25)24-20-29-35(34(28-13-6-16-43-28)33(24)23-10-5-12-26-37(23)41-42-40-26)36(31-15-7-17-45-31)38(44-29)32-19-22-9-2-4-14-30(22)46-32/h1-20,39H,(H,40,41,42).
What are the key properties of 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?
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 has a molecular weight of 630.75 g/mol, XLogP of 11.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141105122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).