1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline

C46H27N3OS2 — CID 141099120

IUPAC1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline
SMILESc1csc(-c2cc3oc(-c4cc5ccccc5s4)c(-c4cc5ccccc5[nH]4)c3c(-c3nccc4ccccc34)c2-c2ccc3ccccc3n2)c1
InChIInChI=1S/C46H27N3OS2/c1-5-14-31-27(10-1)21-22-47-45(31)44-41(35-20-19-28-11-2-6-15-33(28)48-35)32(39-18-9-23-51-39)26-37-43(44)42(36-24-29-12-3-7-16-34(29)49-36)46(50-37)40-25-30-13-4-8-17-38(30)52-40/h1-26,49H
InChIKeyMOOGVDNUWNHCBP-UHFFFAOYSA-N
MW701.88 g/mol
LogP13.62
Rot. Bonds5

About 1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline

1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline (PubChem CID 141099120) has the molecular formula C46H27N3OS2 and a molecular weight of 701.88 g/mol. Its IUPAC name is 1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline.

Molecular Properties

Compound Name1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline
PubChem CID141099120
Molecular FormulaC46H27N3OS2
Molecular Weight701.88 g/mol
Exact Mass701.16
IUPAC Name1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline
SMILESc1csc(-c2cc3oc(-c4cc5ccccc5s4)c(-c4cc5ccccc5[nH]4)c3c(-c3nccc4ccccc34)c2-c2ccc3ccccc3n2)c1
InChIInChI=1S/C46H27N3OS2/c1-5-14-31-27(10-1)21-22-47-45(31)44-41(35-20-19-28-11-2-6-15-33(28)48-35)32(39-18-9-23-51-39)26-37-43(44)42(36-24-29-12-3-7-16-34(29)49-36)46(50-37)40-25-30-13-4-8-17-38(30)52-40/h1-26,49H
InChIKeyMOOGVDNUWNHCBP-UHFFFAOYSA-N
XLogP13.62
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.88
LogP ≤ 513.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline with MolForge

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Related Compounds

CID 160035174
CID 160035174
1-(7-Tert-butyl-8-fluoro-2-methyldibenzofuran-4-yl)-6-(3-methyl-1-benzothiophen-2-yl)isoquinoline
CID 170219905
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
2-[8-(Furan-2-yl)-3-pyridin-2-yl-2-thiophen-2-ylnaphthalen-1-yl]quinoline
CID 54326698
8-[8-(8-Phenyldibenzothiophen-2-yl)dibenzofuran-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 57544120
9-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]-3-[8-(2-pyridin-2-ylphenyl)dibenzothiophen-2-yl]carbazole
CID 57958268
9-Dibenzothiophen-2-yl-3-(8-pyridin-2-yldibenzofuran-2-yl)-6-(2-pyridin-2-ylphenyl)carbazole
CID 57958319
9-Phenyl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 58059180
9-[3-(8-Dibenzofuran-2-yldibenzothiophen-2-yl)phenyl]-3,6-dipyridin-2-ylcarbazole
CID 58501544
9-Dibenzofuran-2-yl-3-(8-pyridin-2-yldibenzothiophen-2-yl)-6-(2-pyridin-2-ylphenyl)carbazole
CID 58501567
2-(8-Pyridin-3-yldibenzothiophen-2-yl)-6-[8-(3-pyridin-3-ylphenyl)dibenzofuran-2-yl]pyridine
CID 58501569
9-Dibenzofuran-2-yl-3-[6-(8-pyridin-2-yldibenzothiophen-2-yl)-2-pyridinyl]carbazole
CID 58501585

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline?
The IUPAC name of 1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline (CID 141099120) is 1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline.
What is the SMILES notation for 1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline?
The canonical SMILES for 1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline is c1csc(-c2cc3oc(-c4cc5ccccc5s4)c(-c4cc5ccccc5[nH]4)c3c(-c3nccc4ccccc34)c2-c2ccc3ccccc3n2)c1.
What is the InChIKey of 1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline?
The InChIKey is MOOGVDNUWNHCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3OS2/c1-5-14-31-27(10-1)21-22-47-45(31)44-41(35-20-19-28-11-2-6-15-33(28)48-35)32(39-18-9-23-51-39)26-37-43(44)42(36-24-29-12-3-7-16-34(29)49-36)46(50-37)40-25-30-13-4-8-17-38(30)52-40/h1-26,49H.
What are the key properties of 1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline?
1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline has a molecular weight of 701.88 g/mol, XLogP of 13.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline is sourced from PubChem (CID 141099120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).