3-(1-benzothiophen-3-yl)quinoline;1,4-dimethoxy-2-(4-phenylphenyl)benzene;3-(2,3-dimethoxyphenyl)quinoline

C54H44N2O4S — CID 158715652

IUPAC3-(1-benzothiophen-3-yl)quinoline;1,4-dimethoxy-2-(4-phenylphenyl)benzene;3-(2,3-dimethoxyphenyl)quinoline
SMILESCOc1ccc(OC)c(-c2ccc(-c3ccccc3)cc2)c1.COc1cccc(-c2cnc3ccccc3c2)c1OC.c1ccc2ncc(-c3csc4ccccc34)cc2c1
InChIInChI=1S/C20H18O2.C17H15NO2.C17H11NS/c1-21-18-12-13-20(22-2)19(14-18)17-10-8-16(9-11-17)15-6-4-3-5-7-15;1-19-16-9-5-7-14(17(16)20-2)13-10-12-6-3-4-8-15(12)18-11-13;1-3-7-16-12(5-1)9-13(10-18-16)15-11-19-17-8-4-2-6-14(15)17/h3-14H,1-2H3;3-11H,1-2H3;1-11H
InChIKeyIJGUABAGOFOOGX-UHFFFAOYSA-N
MW817.02 g/mol
LogP14.07
Rot. Bonds8

About 3-(1-benzothiophen-3-yl)quinoline;1,4-dimethoxy-2-(4-phenylphenyl)benzene;3-(2,3-dimethoxyphenyl)quinoline

3-(1-benzothiophen-3-yl)quinoline;1,4-dimethoxy-2-(4-phenylphenyl)benzene;3-(2,3-dimethoxyphenyl)quinoline (PubChem CID 158715652) has the molecular formula C54H44N2O4S and a molecular weight of 817.02 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)quinoline;1,4-dimethoxy-2-(4-phenylphenyl)benzene;3-(2,3-dimethoxyphenyl)quinoline.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)quinoline;1,4-dimethoxy-2-(4-phenylphenyl)benzene;3-(2,3-dimethoxyphenyl)quinoline
PubChem CID158715652
Molecular FormulaC54H44N2O4S
Molecular Weight817.02 g/mol
Exact Mass816.30
IUPAC Name3-(1-benzothiophen-3-yl)quinoline;1,4-dimethoxy-2-(4-phenylphenyl)benzene;3-(2,3-dimethoxyphenyl)quinoline
SMILESCOc1ccc(OC)c(-c2ccc(-c3ccccc3)cc2)c1.COc1cccc(-c2cnc3ccccc3c2)c1OC.c1ccc2ncc(-c3csc4ccccc34)cc2c1
InChIInChI=1S/C20H18O2.C17H15NO2.C17H11NS/c1-21-18-12-13-20(22-2)19(14-18)17-10-8-16(9-11-17)15-6-4-3-5-7-15;1-19-16-9-5-7-14(17(16)20-2)13-10-12-6-3-4-8-15(12)18-11-13;1-3-7-16-12(5-1)9-13(10-18-16)15-11-19-17-8-4-2-6-14(15)17/h3-14H,1-2H3;3-11H,1-2H3;1-11H
InChIKeyIJGUABAGOFOOGX-UHFFFAOYSA-N
XLogP14.07
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.02
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4,5-Dimethoxy-12-thia-1-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaene chloride
CID 177658390
2-[[4-(5-fluoro-1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline
CID 10320595
2-Tert-butyl-1-benzothiophene;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-4-fluoronaphthalene;2-tert-butyl-1-fluoronaphthalene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-4-methoxybenzene;7-tert-butyl-3-methoxyisoquinoline;6-tert-butyl-1-methoxynaphthalene;6-tert-butyl-2-methoxyquinoline;2-tert-butyl-1-methylnaphthalene;1-tert-butylnaphthalene;1-tert-butyl-2-phenylbenzene;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;1-tert-butyl-4-(trifluoromethoxy)benzene
CID 158172708
8-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluoroquinoline
CID 55625791
2-[[4-(1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline
CID 10341740
2-[[4-(1-Benzothiophen-7-yl)pyridin-1-ium-1-yl]methyl]-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline
CID 22326944
8-Methoxy-1-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridine
CID 90050097
2-(4-Dibenzothiophen-2-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline
CID 90050115
2-(4-Dibenzothiophen-4-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline
CID 90050116
3-(5,6-Dimethoxy-1-benzothiophen-2-yl)quinoline
CID 91577911
6-[8-(4-Dibenzothiophen-4-ylnaphthalen-1-yl)-4,5-dihydro-1-benzoxepin-2-yl]quinoline
CID 130440822
2-[5-[4-(3,4-Diphenyl-5-quinolin-2-ylthiophen-2-yl)-2,5-dimethoxyphenyl]-3,4-diphenylthiophen-2-yl]quinoline
CID 140008880

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)quinoline;1,4-dimethoxy-2-(4-phenylphenyl)benzene;3-(2,3-dimethoxyphenyl)quinoline?
The IUPAC name of 3-(1-benzothiophen-3-yl)quinoline;1,4-dimethoxy-2-(4-phenylphenyl)benzene;3-(2,3-dimethoxyphenyl)quinoline (CID 158715652) is 3-(1-benzothiophen-3-yl)quinoline;1,4-dimethoxy-2-(4-phenylphenyl)benzene;3-(2,3-dimethoxyphenyl)quinoline.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)quinoline;1,4-dimethoxy-2-(4-phenylphenyl)benzene;3-(2,3-dimethoxyphenyl)quinoline?
The canonical SMILES for 3-(1-benzothiophen-3-yl)quinoline;1,4-dimethoxy-2-(4-phenylphenyl)benzene;3-(2,3-dimethoxyphenyl)quinoline is COc1ccc(OC)c(-c2ccc(-c3ccccc3)cc2)c1.COc1cccc(-c2cnc3ccccc3c2)c1OC.c1ccc2ncc(-c3csc4ccccc34)cc2c1.
What is the InChIKey of 3-(1-benzothiophen-3-yl)quinoline;1,4-dimethoxy-2-(4-phenylphenyl)benzene;3-(2,3-dimethoxyphenyl)quinoline?
The InChIKey is IJGUABAGOFOOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2.C17H15NO2.C17H11NS/c1-21-18-12-13-20(22-2)19(14-18)17-10-8-16(9-11-17)15-6-4-3-5-7-15;1-19-16-9-5-7-14(17(16)20-2)13-10-12-6-3-4-8-15(12)18-11-13;1-3-7-16-12(5-1)9-13(10-18-16)15-11-19-17-8-4-2-6-14(15)17/h3-14H,1-2H3;3-11H,1-2H3;1-11H.
What are the key properties of 3-(1-benzothiophen-3-yl)quinoline;1,4-dimethoxy-2-(4-phenylphenyl)benzene;3-(2,3-dimethoxyphenyl)quinoline?
3-(1-benzothiophen-3-yl)quinoline;1,4-dimethoxy-2-(4-phenylphenyl)benzene;3-(2,3-dimethoxyphenyl)quinoline has a molecular weight of 817.02 g/mol, XLogP of 14.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)quinoline;1,4-dimethoxy-2-(4-phenylphenyl)benzene;3-(2,3-dimethoxyphenyl)quinoline is sourced from PubChem (CID 158715652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).