6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole

C38H20N2O3S2 — CID 141399001

IUPAC6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole
SMILESc1ccc2oc(-c3cc4oc(-c5nc6ccccc6o5)nc4c(-c4cc5ccccc5s4)c3-c3cc4ccccc4s3)cc2c1
InChIInChI=1S/C38H20N2O3S2/c1-5-13-26-21(9-1)17-28(41-26)24-20-29-36(40-38(43-29)37-39-25-12-4-6-14-27(25)42-37)35(33-19-23-11-3-8-16-31(23)45-33)34(24)32-18-22-10-2-7-15-30(22)44-32/h1-20H
InChIKeyKCAZPSHUNOCCHV-UHFFFAOYSA-N
MW616.72 g/mol
LogP11.81
Rot. Bonds4

About 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole

6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole (PubChem CID 141399001) has the molecular formula C38H20N2O3S2 and a molecular weight of 616.72 g/mol. Its IUPAC name is 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole
PubChem CID141399001
Molecular FormulaC38H20N2O3S2
Molecular Weight616.72 g/mol
Exact Mass616.09
IUPAC Name6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole
SMILESc1ccc2oc(-c3cc4oc(-c5nc6ccccc6o5)nc4c(-c4cc5ccccc5s4)c3-c3cc4ccccc4s3)cc2c1
InChIInChI=1S/C38H20N2O3S2/c1-5-13-26-21(9-1)17-28(41-26)24-20-29-36(40-38(43-29)37-39-25-12-4-6-14-27(25)42-37)35(33-19-23-11-3-8-16-31(23)45-33)34(24)32-18-22-10-2-7-15-30(22)44-32/h1-20H
InChIKeyKCAZPSHUNOCCHV-UHFFFAOYSA-N
XLogP11.81
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,7-Bis[5-(1-benzothiophen-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169313992
2,7-Bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314000
2,7-Bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314023
2,7-Bis[5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314033
2,3,5,6-Tetrafluoro-4-[5-[17-[5-(2,3,5,6-tetrafluoro-4-isocyanobenzoyl)thiophen-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]thiophene-2-carbonyl]benzonitrile
CID 169314067
7-[5-(6-Fluoro-1-benzofuran-2-yl)thiophen-2-yl]-2-[5-(6-fluoro-1,3-benzoxazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314084
2,7-Bis[5-(5-fluorothiophen-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314103
2,7-Bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314106
[2-[7-[5-(2,3,4,5,6-Pentafluorobenzoyl)thieno[3,2-b]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-b]thiophen-5-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 169314138
2,7-Bis[5-(6-fluoro-1,3-benzothiazol-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314143
[5-[7-[5-(2,3,4,5,6-Pentafluorobenzoyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thiophen-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 169314164
2,7-Bis[4-fluoro-5-(5-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314179

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole?
The IUPAC name of 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole (CID 141399001) is 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole?
The canonical SMILES for 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole is c1ccc2oc(-c3cc4oc(-c5nc6ccccc6o5)nc4c(-c4cc5ccccc5s4)c3-c3cc4ccccc4s3)cc2c1.
What is the InChIKey of 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole?
The InChIKey is KCAZPSHUNOCCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2O3S2/c1-5-13-26-21(9-1)17-28(41-26)24-20-29-36(40-38(43-29)37-39-25-12-4-6-14-27(25)42-37)35(33-19-23-11-3-8-16-31(23)45-33)34(24)32-18-22-10-2-7-15-30(22)44-32/h1-20H.
What are the key properties of 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole?
6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole has a molecular weight of 616.72 g/mol, XLogP of 11.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 141399001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).