2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-3-(1,3-oxazol-2-yl)-5-quinolin-2-yl-1,2-oxazole

C40H24N4O3S — CID 141286231

IUPAC2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-3-(1,3-oxazol-2-yl)-5-quinolin-2-yl-1,2-oxazole
SMILESc1ccc2nc(C3=C(c4nccc5ccccc45)C(c4ncco4)(c4cc5ccccc5s4)N(c4cc5ccccc5o4)O3)ccc2c1
InChIInChI=1S/C40H24N4O3S/c1-5-13-29-25(9-1)19-20-41-37(29)36-38(31-18-17-26-10-2-6-14-30(26)43-31)47-44(35-24-27-11-3-7-15-32(27)46-35)40(36,39-42-21-22-45-39)34-23-28-12-4-8-16-33(28)48-34/h1-24H
InChIKeyDTUMCJRCGYFKNP-UHFFFAOYSA-N
MW640.72 g/mol
LogP10.00
Rot. Bonds5

About 2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-3-(1,3-oxazol-2-yl)-5-quinolin-2-yl-1,2-oxazole

2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-3-(1,3-oxazol-2-yl)-5-quinolin-2-yl-1,2-oxazole (PubChem CID 141286231) has the molecular formula C40H24N4O3S and a molecular weight of 640.72 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-3-(1,3-oxazol-2-yl)-5-quinolin-2-yl-1,2-oxazole.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-3-(1,3-oxazol-2-yl)-5-quinolin-2-yl-1,2-oxazole
PubChem CID141286231
Molecular FormulaC40H24N4O3S
Molecular Weight640.72 g/mol
Exact Mass640.16
IUPAC Name2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-3-(1,3-oxazol-2-yl)-5-quinolin-2-yl-1,2-oxazole
SMILESc1ccc2nc(C3=C(c4nccc5ccccc45)C(c4ncco4)(c4cc5ccccc5s4)N(c4cc5ccccc5o4)O3)ccc2c1
InChIInChI=1S/C40H24N4O3S/c1-5-13-29-25(9-1)19-20-41-37(29)36-38(31-18-17-26-10-2-6-14-30(26)43-31)47-44(35-24-27-11-3-7-15-32(27)46-35)40(36,39-42-21-22-45-39)34-23-28-12-4-8-16-33(28)48-34/h1-24H
InChIKeyDTUMCJRCGYFKNP-UHFFFAOYSA-N
XLogP10.00
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.72
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-3-(1,3-oxazol-2-yl)-5-quinolin-2-yl-1,2-oxazole with MolForge

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Related Compounds

N-(2-fluoro-6-methylphenyl)-6-(6-furo[3,2-b]pyridin-3-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130247893
2-[5-[5-[6-(1,3-Benzoxazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole
CID 23432459
2-[5-[5-[6-(1,3-Benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole
CID 23432476
2-[3-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-inden-1-yl)-4-(1H-indol-2-yl)quinolin-6-yl]-1,3-oxazole
CID 53651180
8-[3-[3-([1]Benzofuro[2,3-b]pyridin-6-yl)phenyl]phenyl]-2-(3-dibenzothiophen-2-ylphenyl)-[1]benzofuro[3,2-b]pyridine
CID 90265719
8-[8-([1]Benzofuro[3,2-b]pyridin-8-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-b]pyridine
CID 117885941
2-[2-[2-(1,3-Oxazol-2-yl)-1-benzothiophen-4-yl]phenyl]-1,3-benzoxazole
CID 134343933
15-[3-(3-Dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 137442424
14-[3-(3-Dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 137442455
15-(3-Dibenzothiophen-4-ylphenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 137456625
14-(3-Dibenzothiophen-4-ylphenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 137456706
13-[3-(3-Dibenzothiophen-4-ylphenyl)phenyl]-17-oxa-12,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 137456713

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-3-(1,3-oxazol-2-yl)-5-quinolin-2-yl-1,2-oxazole?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-3-(1,3-oxazol-2-yl)-5-quinolin-2-yl-1,2-oxazole (CID 141286231) is 2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-3-(1,3-oxazol-2-yl)-5-quinolin-2-yl-1,2-oxazole.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-3-(1,3-oxazol-2-yl)-5-quinolin-2-yl-1,2-oxazole?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-3-(1,3-oxazol-2-yl)-5-quinolin-2-yl-1,2-oxazole is c1ccc2nc(C3=C(c4nccc5ccccc45)C(c4ncco4)(c4cc5ccccc5s4)N(c4cc5ccccc5o4)O3)ccc2c1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-3-(1,3-oxazol-2-yl)-5-quinolin-2-yl-1,2-oxazole?
The InChIKey is DTUMCJRCGYFKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4O3S/c1-5-13-29-25(9-1)19-20-41-37(29)36-38(31-18-17-26-10-2-6-14-30(26)43-31)47-44(35-24-27-11-3-7-15-32(27)46-35)40(36,39-42-21-22-45-39)34-23-28-12-4-8-16-33(28)48-34/h1-24H.
What are the key properties of 2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-3-(1,3-oxazol-2-yl)-5-quinolin-2-yl-1,2-oxazole?
2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-3-(1,3-oxazol-2-yl)-5-quinolin-2-yl-1,2-oxazole has a molecular weight of 640.72 g/mol, XLogP of 10.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-3-(1,3-oxazol-2-yl)-5-quinolin-2-yl-1,2-oxazole is sourced from PubChem (CID 141286231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).