2-(1-benzothiophen-2-yl)-8,9-dimethoxy-1,5-diphenylpyrazolo[5,1-a]isoquinoline

C33H24N2O2S — CID 90297317

IUPAC2-(1-benzothiophen-2-yl)-8,9-dimethoxy-1,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESCOc1cc2cc(-c3ccccc3)n3nc(-c4cc5ccccc5s4)c(-c4ccccc4)c3c2cc1OC
InChIInChI=1S/C33H24N2O2S/c1-36-27-18-24-17-26(21-11-5-3-6-12-21)35-33(25(24)20-28(27)37-2)31(22-13-7-4-8-14-22)32(34-35)30-19-23-15-9-10-16-29(23)38-30/h3-20H,1-2H3
InChIKeyCIGKFCMVRNDNTJ-UHFFFAOYSA-N
MW512.63 g/mol
LogP8.72
Rot. Bonds5

About 2-(1-benzothiophen-2-yl)-8,9-dimethoxy-1,5-diphenylpyrazolo[5,1-a]isoquinoline

2-(1-benzothiophen-2-yl)-8,9-dimethoxy-1,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 90297317) has the molecular formula C33H24N2O2S and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-8,9-dimethoxy-1,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-8,9-dimethoxy-1,5-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID90297317
Molecular FormulaC33H24N2O2S
Molecular Weight512.63 g/mol
Exact Mass512.16
IUPAC Name2-(1-benzothiophen-2-yl)-8,9-dimethoxy-1,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESCOc1cc2cc(-c3ccccc3)n3nc(-c4cc5ccccc5s4)c(-c4ccccc4)c3c2cc1OC
InChIInChI=1S/C33H24N2O2S/c1-36-27-18-24-17-26(21-11-5-3-6-12-21)35-33(25(24)20-28(27)37-2)31(22-13-7-4-8-14-22)32(34-35)30-19-23-15-9-10-16-29(23)38-30/h3-20H,1-2H3
InChIKeyCIGKFCMVRNDNTJ-UHFFFAOYSA-N
XLogP8.72
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-Dimethoxy-6-phenylindazolo[3,2-a]isoquinoline
CID 101892848
2,3-Dimethoxy-6-(trifluoromethyl)indazolo[3,2-a]isoquinoline
CID 176549511
1-Methyl-3-phenyl-5-(thienyl-2)-7,8-dimethoxypyrazolo[3,4]isoquinoline
CID 1214989
6-(3-Methylthiophen-2-yl)-[1,3]dioxolo[4,5-j]phenanthridine
CID 134950820
2-(1-Benzothiophen-3-yl)-8,9-dimethoxy-3-methyl-1-propyl-5,6-dihydropyrrolo[2,1-a]isoquinoline
CID 69343415
8,9-Dimethoxy-1-naphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline
CID 90297309
8,9-Dimethoxy-2,5-diphenyl-1-(9-phenylcarbazol-2-yl)pyrazolo[5,1-a]isoquinoline
CID 90297310
8,9-Dimethoxy-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 90297311
8,9-Dimethoxy-5-phenyl-1,2-bis(3-phenylphenyl)pyrazolo[5,1-a]isoquinoline
CID 90297312
8,9-Dimethoxy-1-(3-naphthalen-1-ylphenyl)-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 90297316
8,9-Dimethoxy-1-naphthalen-1-yl-5-phenyl-2-(1-phenylindol-2-yl)pyrazolo[5,1-a]isoquinoline
CID 90297318
8,9-Dimethoxy-1-naphthalen-2-yl-2-(3-naphthalen-1-ylphenyl)-5-phenylpyrazolo[5,1-a]isoquinoline
CID 90297319

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-8,9-dimethoxy-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 2-(1-benzothiophen-2-yl)-8,9-dimethoxy-1,5-diphenylpyrazolo[5,1-a]isoquinoline (CID 90297317) is 2-(1-benzothiophen-2-yl)-8,9-dimethoxy-1,5-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-8,9-dimethoxy-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-8,9-dimethoxy-1,5-diphenylpyrazolo[5,1-a]isoquinoline is COc1cc2cc(-c3ccccc3)n3nc(-c4cc5ccccc5s4)c(-c4ccccc4)c3c2cc1OC.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-8,9-dimethoxy-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is CIGKFCMVRNDNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N2O2S/c1-36-27-18-24-17-26(21-11-5-3-6-12-21)35-33(25(24)20-28(27)37-2)31(22-13-7-4-8-14-22)32(34-35)30-19-23-15-9-10-16-29(23)38-30/h3-20H,1-2H3.
What are the key properties of 2-(1-benzothiophen-2-yl)-8,9-dimethoxy-1,5-diphenylpyrazolo[5,1-a]isoquinoline?
2-(1-benzothiophen-2-yl)-8,9-dimethoxy-1,5-diphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 512.63 g/mol, XLogP of 8.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-8,9-dimethoxy-1,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 90297317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).