1-[2-(1-benzofuran-2-yl)-4-quinolin-2-yl-1-benzothiophen-3-yl]isoquinoline

C34H20N2OS — CID 141270171

IUPAC1-[2-(1-benzofuran-2-yl)-4-quinolin-2-yl-1-benzothiophen-3-yl]isoquinoline
SMILESc1ccc2nc(-c3cccc4sc(-c5cc6ccccc6o5)c(-c5nccc6ccccc56)c34)ccc2c1
InChIInChI=1S/C34H20N2OS/c1-4-11-24-21(8-1)18-19-35-33(24)32-31-25(27-17-16-22-9-2-5-13-26(22)36-27)12-7-15-30(31)38-34(32)29-20-23-10-3-6-14-28(23)37-29/h1-20H
InChIKeyIFFYSALRJCPQDA-UHFFFAOYSA-N
MW504.61 g/mol
LogP9.74
Rot. Bonds3

About 1-[2-(1-benzofuran-2-yl)-4-quinolin-2-yl-1-benzothiophen-3-yl]isoquinoline

1-[2-(1-benzofuran-2-yl)-4-quinolin-2-yl-1-benzothiophen-3-yl]isoquinoline (PubChem CID 141270171) has the molecular formula C34H20N2OS and a molecular weight of 504.61 g/mol. Its IUPAC name is 1-[2-(1-benzofuran-2-yl)-4-quinolin-2-yl-1-benzothiophen-3-yl]isoquinoline.

Molecular Properties

Compound Name1-[2-(1-benzofuran-2-yl)-4-quinolin-2-yl-1-benzothiophen-3-yl]isoquinoline
PubChem CID141270171
Molecular FormulaC34H20N2OS
Molecular Weight504.61 g/mol
Exact Mass504.13
IUPAC Name1-[2-(1-benzofuran-2-yl)-4-quinolin-2-yl-1-benzothiophen-3-yl]isoquinoline
SMILESc1ccc2nc(-c3cccc4sc(-c5cc6ccccc6o5)c(-c5nccc6ccccc56)c34)ccc2c1
InChIInChI=1S/C34H20N2OS/c1-4-11-24-21(8-1)18-19-35-33(24)32-31-25(27-17-16-22-9-2-5-13-26(22)36-27)12-7-15-30(31)38-34(32)29-20-23-10-3-6-14-28(23)37-29/h1-20H
InChIKeyIFFYSALRJCPQDA-UHFFFAOYSA-N
XLogP9.74
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583652
[6-Methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[(2-pyridin-2-yl-4-pyridinyl)methoxy]phenyl]methanone
CID 177656970
3-Dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline
CID 123925014
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 149135658
[7-[Bis(4-fluorophenyl)-methylidene-lambda5-phosphanyl]dibenzofuran-3-yl]-bis(4-fluorophenyl)-methylidene-lambda5-phosphane;[7-[bis(4-fluorophenyl)-methylidene-lambda5-phosphanyl]-9-phenylcarbazol-2-yl]-bis(4-fluorophenyl)-methylidene-lambda5-phosphane;[6-[5-[bis(4-fluorophenyl)-methylidene-lambda5-phosphanyl]-2-pyridinyl]-3-pyridinyl]-bis(4-fluorophenyl)-methylidene-lambda5-phosphane;methylidene-[7-[methylidene-bis(4-methylphenyl)-lambda5-phosphanyl]dibenzothiophen-3-yl]-bis[4-(trifluoromethyl)phenyl]-lambda5-phosphane;methylidene-[7-[methylidene-bis(4-methylphenyl)-lambda5-phosphanyl]-9-phenylcarbazol-2-yl]-bis[4-(trifluoromethyl)phenyl]-lambda5-phosphane
CID 157655597
2-bromo-5-methylthiophene;methane;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene
CID 157884756
2-bromo-5-methylthiophene;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene
CID 162053041
2-[6-(1-Benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849211
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium
CID 165168085
2-[6-[4-(2,3-Dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037604
2-[7-Fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051332
2-[6-(9,9-Dimethylthioxanthen-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051385

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzofuran-2-yl)-4-quinolin-2-yl-1-benzothiophen-3-yl]isoquinoline?
The IUPAC name of 1-[2-(1-benzofuran-2-yl)-4-quinolin-2-yl-1-benzothiophen-3-yl]isoquinoline (CID 141270171) is 1-[2-(1-benzofuran-2-yl)-4-quinolin-2-yl-1-benzothiophen-3-yl]isoquinoline.
What is the SMILES notation for 1-[2-(1-benzofuran-2-yl)-4-quinolin-2-yl-1-benzothiophen-3-yl]isoquinoline?
The canonical SMILES for 1-[2-(1-benzofuran-2-yl)-4-quinolin-2-yl-1-benzothiophen-3-yl]isoquinoline is c1ccc2nc(-c3cccc4sc(-c5cc6ccccc6o5)c(-c5nccc6ccccc56)c34)ccc2c1.
What is the InChIKey of 1-[2-(1-benzofuran-2-yl)-4-quinolin-2-yl-1-benzothiophen-3-yl]isoquinoline?
The InChIKey is IFFYSALRJCPQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2OS/c1-4-11-24-21(8-1)18-19-35-33(24)32-31-25(27-17-16-22-9-2-5-13-26(22)36-27)12-7-15-30(31)38-34(32)29-20-23-10-3-6-14-28(23)37-29/h1-20H.
What are the key properties of 1-[2-(1-benzofuran-2-yl)-4-quinolin-2-yl-1-benzothiophen-3-yl]isoquinoline?
1-[2-(1-benzofuran-2-yl)-4-quinolin-2-yl-1-benzothiophen-3-yl]isoquinoline has a molecular weight of 504.61 g/mol, XLogP of 9.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzofuran-2-yl)-4-quinolin-2-yl-1-benzothiophen-3-yl]isoquinoline is sourced from PubChem (CID 141270171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).