2-[6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline

C51H30N8S2 — CID 141053556

IUPAC2-[6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline
SMILESc1csc(-c2sc3c(-c4cnc5ccccc5n4)c(-c4cc5ccccc5nn4)c(-c4cc5ccccc5[nH]4)c(-c4[nH]cc5ccccc45)c3c2-c2n[nH]c3ccccc23)c1
InChIInChI=1S/C51H30N8S2/c1-4-15-31-30(14-1)26-53-48(31)45-42(38-24-28-12-2-6-17-33(28)54-38)43(39-25-29-13-3-7-18-34(29)56-58-39)44(40-27-52-36-20-9-10-21-37(36)55-40)51-46(45)47(50(61-51)41-22-11-23-60-41)49-32-16-5-8-19-35(32)57-59-49/h1-27,53-54H,(H,57,59)
InChIKeyCODVTHYDBBYLMX-UHFFFAOYSA-N
MW818.99 g/mol
LogP13.69
Rot. Bonds6

About 2-[6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline

2-[6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline (PubChem CID 141053556) has the molecular formula C51H30N8S2 and a molecular weight of 818.99 g/mol. Its IUPAC name is 2-[6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline.

Molecular Properties

Compound Name2-[6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline
PubChem CID141053556
Molecular FormulaC51H30N8S2
Molecular Weight818.99 g/mol
Exact Mass818.20
IUPAC Name2-[6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline
SMILESc1csc(-c2sc3c(-c4cnc5ccccc5n4)c(-c4cc5ccccc5nn4)c(-c4cc5ccccc5[nH]4)c(-c4[nH]cc5ccccc45)c3c2-c2n[nH]c3ccccc23)c1
InChIInChI=1S/C51H30N8S2/c1-4-15-31-30(14-1)26-53-48(31)45-42(38-24-28-12-2-6-17-33(28)54-38)43(39-25-29-13-3-7-18-34(29)56-58-39)44(40-27-52-36-20-9-10-21-37(36)55-40)51-46(45)47(50(61-51)41-22-11-23-60-41)49-32-16-5-8-19-35(32)57-59-49/h1-27,53-54H,(H,57,59)
InChIKeyCODVTHYDBBYLMX-UHFFFAOYSA-N
XLogP13.69
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.99
LogP ≤ 513.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline with MolForge

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Related Compounds

1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
CID 137116466
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-6-methyl-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazole
CID 137033730
2,7-bis(7-(dibenzo[b,d]thiophen-1-yl)-2-(pyridin-4-yl)-2H-benzo[d][1,2,3]triazol-4-yl)-9,9-dihexyl-9H-fluorene
CID 89456212
1-(4-Isoquinolin-1-yl-3-quinolin-2-yl-5-quinoxalin-2-yl-1-benzothiophen-6-yl)phthalazine
CID 90692965
8-dibenzothiophen-4-yl-12-quinoxalin-2-yl-11H-[1]benzothiolo[3,2-b]carbazole
CID 118615395
14-(4-Pyrido[1,2-b]indazol-8-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122288
14-(4-Pyrido[1,2-b]indazol-8-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129122685
14-(3-Pyrido[1,2-b]indazol-8-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129122823
N-[[3-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine
CID 137033453
2-(5-piperidin-4-yl-1H-indazol-3-yl)-4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridine
CID 137038366
(2E,4E)-N-benzyl-2-ethenyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hexa-2,4-dien-1-amine
CID 137087732
1-phenyl-N-[[3-[3-(4-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]phenyl]methyl]methanamine
CID 137088018

Frequently Asked Questions

What is the IUPAC name of 2-[6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline?
The IUPAC name of 2-[6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline (CID 141053556) is 2-[6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline.
What is the SMILES notation for 2-[6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline?
The canonical SMILES for 2-[6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline is c1csc(-c2sc3c(-c4cnc5ccccc5n4)c(-c4cc5ccccc5nn4)c(-c4cc5ccccc5[nH]4)c(-c4[nH]cc5ccccc45)c3c2-c2n[nH]c3ccccc23)c1.
What is the InChIKey of 2-[6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline?
The InChIKey is CODVTHYDBBYLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N8S2/c1-4-15-31-30(14-1)26-53-48(31)45-42(38-24-28-12-2-6-17-33(28)54-38)43(39-25-29-13-3-7-18-34(29)56-58-39)44(40-27-52-36-20-9-10-21-37(36)55-40)51-46(45)47(50(61-51)41-22-11-23-60-41)49-32-16-5-8-19-35(32)57-59-49/h1-27,53-54H,(H,57,59).
What are the key properties of 2-[6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline?
2-[6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline has a molecular weight of 818.99 g/mol, XLogP of 13.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline is sourced from PubChem (CID 141053556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).