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

C45H28N4O2S — CID 141002482

IUPAC1-[5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-2-quinolin-2-yl-3H-pyrazol-1-yl]isoquinoline
SMILESc1ccc2nc(N3C(c4cc5ccccc5s4)C(c4occ5ccccc45)=C(c4cc5ccccc5o4)N3c3nccc4ccccc34)ccc2c1
InChIInChI=1S/C45H28N4O2S/c1-7-17-34-28(11-1)23-24-46-45(34)49-42(37-25-30-13-4-9-19-36(30)51-37)41(44-33-16-6-2-15-32(33)27-50-44)43(39-26-31-14-5-10-20-38(31)52-39)48(49)40-22-21-29-12-3-8-18-35(29)47-40/h1-27,43H
InChIKeyAZJAFCWHDSYUAK-UHFFFAOYSA-N
MW688.81 g/mol
LogP12.04
Rot. Bonds5

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

1-[5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-2-quinolin-2-yl-3H-pyrazol-1-yl]isoquinoline (PubChem CID 141002482) has the molecular formula C45H28N4O2S and a molecular weight of 688.81 g/mol. Its IUPAC name is 1-[5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-2-quinolin-2-yl-3H-pyrazol-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-2-quinolin-2-yl-3H-pyrazol-1-yl]isoquinoline
PubChem CID141002482
Molecular FormulaC45H28N4O2S
Molecular Weight688.81 g/mol
Exact Mass688.19
IUPAC Name1-[5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-2-quinolin-2-yl-3H-pyrazol-1-yl]isoquinoline
SMILESc1ccc2nc(N3C(c4cc5ccccc5s4)C(c4occ5ccccc45)=C(c4cc5ccccc5o4)N3c3nccc4ccccc34)ccc2c1
InChIInChI=1S/C45H28N4O2S/c1-7-17-34-28(11-1)23-24-46-45(34)49-42(37-25-30-13-4-9-19-36(30)51-37)41(44-33-16-6-2-15-32(33)27-50-44)43(39-26-31-14-5-10-20-38(31)52-39)48(49)40-22-21-29-12-3-8-18-35(29)47-40/h1-27,43H
InChIKeyAZJAFCWHDSYUAK-UHFFFAOYSA-N
XLogP12.04
TPSA58.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[3-(9-Dibenzofuran-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
CID 58479584
2-[3-[9-([1]Benzothiolo[2,3-c]pyridin-3-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-b]pyridine
CID 89850216
2-Phenyl-4-(15-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 118506486
2-Phenyl-4-(3-thia-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 118506487
1-Carbazol-9-yl-6-dibenzothiophen-4-yl-[1]benzofuro[2,3-c]pyridine
CID 121244942
2-Dibenzothiophen-4-yl-4-[4-[4-(3-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 130210605
8-(12,20-Diphenyl-10-thia-2,20-diaza-12-borapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine
CID 140795562
2-([1]Benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
CID 140795575
2-([1]Benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dioxa-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
CID 140795582
2-([1]Benzothiolo[2,3-c]pyridin-1-yl)-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
CID 140795607
12-Phenyl-2-quinazolin-2-yl-10-oxa-14-thia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
CID 140795716
1-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-8-quinazolin-2-yl-3-(triazin-4-yl)purin-2-yl]acridine
CID 140985955

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-2-quinolin-2-yl-3H-pyrazol-1-yl]isoquinoline?
The IUPAC name of 1-[5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-2-quinolin-2-yl-3H-pyrazol-1-yl]isoquinoline (CID 141002482) is 1-[5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-2-quinolin-2-yl-3H-pyrazol-1-yl]isoquinoline.
What is the SMILES notation for 1-[5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-2-quinolin-2-yl-3H-pyrazol-1-yl]isoquinoline?
The canonical SMILES for 1-[5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-2-quinolin-2-yl-3H-pyrazol-1-yl]isoquinoline is c1ccc2nc(N3C(c4cc5ccccc5s4)C(c4occ5ccccc45)=C(c4cc5ccccc5o4)N3c3nccc4ccccc34)ccc2c1.
What is the InChIKey of 1-[5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-2-quinolin-2-yl-3H-pyrazol-1-yl]isoquinoline?
The InChIKey is AZJAFCWHDSYUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4O2S/c1-7-17-34-28(11-1)23-24-46-45(34)49-42(37-25-30-13-4-9-19-36(30)51-37)41(44-33-16-6-2-15-32(33)27-50-44)43(39-26-31-14-5-10-20-38(31)52-39)48(49)40-22-21-29-12-3-8-18-35(29)47-40/h1-27,43H.
What are the key properties of 1-[5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-2-quinolin-2-yl-3H-pyrazol-1-yl]isoquinoline?
1-[5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-2-quinolin-2-yl-3H-pyrazol-1-yl]isoquinoline has a molecular weight of 688.81 g/mol, XLogP of 12.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-2-quinolin-2-yl-3H-pyrazol-1-yl]isoquinoline is sourced from PubChem (CID 141002482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).