2-[5-(1H-benzimidazol-2-yl)-2-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-ylphenyl]-1,3-benzoxazole

C50H30N6OS — CID 141203115

IUPAC2-[5-(1H-benzimidazol-2-yl)-2-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-ylphenyl]-1,3-benzoxazole
SMILESc1c[nH]c(-c2c(-c3nc4ccccc4[nH]3)c(-c3nccc4ccccc34)c(-c3ccc4ccccc4n3)c(-c3cc4ccccc4s3)c2-c2nc3ccccc3o2)c1
InChIInChI=1S/C50H30N6OS/c1-4-15-32-29(12-1)25-27-52-48(32)45-43(38-24-23-30-13-2-5-16-33(30)53-38)44(41-28-31-14-3-10-22-40(31)58-41)47(50-56-36-19-8-9-21-39(36)57-50)42(37-20-11-26-51-37)46(45)49-54-34-17-6-7-18-35(34)55-49/h1-28,51H,(H,54,55)
InChIKeyJOGIQGNNAVLMLM-UHFFFAOYSA-N
MW762.90 g/mol
LogP13.35
Rot. Bonds6

About 2-[5-(1H-benzimidazol-2-yl)-2-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-ylphenyl]-1,3-benzoxazole

2-[5-(1H-benzimidazol-2-yl)-2-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-ylphenyl]-1,3-benzoxazole (PubChem CID 141203115) has the molecular formula C50H30N6OS and a molecular weight of 762.90 g/mol. Its IUPAC name is 2-[5-(1H-benzimidazol-2-yl)-2-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-ylphenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-(1H-benzimidazol-2-yl)-2-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-ylphenyl]-1,3-benzoxazole
PubChem CID141203115
Molecular FormulaC50H30N6OS
Molecular Weight762.90 g/mol
Exact Mass762.22
IUPAC Name2-[5-(1H-benzimidazol-2-yl)-2-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-ylphenyl]-1,3-benzoxazole
SMILESc1c[nH]c(-c2c(-c3nc4ccccc4[nH]3)c(-c3nccc4ccccc34)c(-c3ccc4ccccc4n3)c(-c3cc4ccccc4s3)c2-c2nc3ccccc3o2)c1
InChIInChI=1S/C50H30N6OS/c1-4-15-32-29(12-1)25-27-52-48(32)45-43(38-24-23-30-13-2-5-16-33(30)53-38)44(41-28-31-14-3-10-22-40(31)58-41)47(50-56-36-19-8-9-21-39(36)57-50)42(37-20-11-26-51-37)46(45)49-54-34-17-6-7-18-35(34)55-49/h1-28,51H,(H,54,55)
InChIKeyJOGIQGNNAVLMLM-UHFFFAOYSA-N
XLogP13.35
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.90
LogP ≤ 513.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-(1H-benzimidazol-2-yl)-2-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-ylphenyl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[3-fluoro-2-pyridin-2-yl-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)-6-(1H-pyrrol-2-yl)-4-thieno[3,2-b]pyridin-2-ylphenyl]-1,3-benzoxazole
CID 141325330
2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-yl-6-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 159430087
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;pteridine
CID 69691011
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1H-imidazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 87523383
2-[2-[2-[2-[3-[2-[3-[2-[3-[2-[5-(9H-carbazol-1-yl)-6-dibenzofuran-1-yl-7-pyridin-2-yl-3H-benzimidazol-4-yl]-1-benzofuran-3-yl]-2H-isoindol-1-yl]quinazolin-4-yl]quinoxalin-2-yl]pyrimidin-4-yl]-1H-indazol-4-yl]furan-3-yl]thiophen-3-yl]-1H-pyrrol-3-yl]-1,3-oxazole
CID 91005795
2-(2-benzylsulfanylphenyl)-4-(1H-imidazol-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-7-pyrimidin-2-yl-1,3-benzoxazole
CID 91593466
2,4-Diphenyl-8-(3-thia-12,15-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-15-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 118506491
3-(2-Phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-15-oxa-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-undecaene
CID 118506496
13-[2-Dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene
CID 121340970
13-[4-[3,5-Di(dibenzothiophen-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidin-6-yl]-17-oxa-2,4,6,9,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 121340977
1-(1-benzothiophen-5-yl)-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine;1-(1,3-benzoxazol-5-yl)-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine;3-cyclobutyl-1-(1H-inden-5-yl)imidazo[1,5-a]pyrazin-8-amine;3-cyclobutyl-1-(1H-indol-6-yl)imidazo[1,5-a]pyrazin-8-amine
CID 124019242
6-[3-Dibenzothiophen-4-yl-5-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline
CID 129086032

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-2-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-ylphenyl]-1,3-benzoxazole?
The IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-2-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-ylphenyl]-1,3-benzoxazole (CID 141203115) is 2-[5-(1H-benzimidazol-2-yl)-2-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-ylphenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-(1H-benzimidazol-2-yl)-2-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-ylphenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-(1H-benzimidazol-2-yl)-2-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-ylphenyl]-1,3-benzoxazole is c1c[nH]c(-c2c(-c3nc4ccccc4[nH]3)c(-c3nccc4ccccc34)c(-c3ccc4ccccc4n3)c(-c3cc4ccccc4s3)c2-c2nc3ccccc3o2)c1.
What is the InChIKey of 2-[5-(1H-benzimidazol-2-yl)-2-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-ylphenyl]-1,3-benzoxazole?
The InChIKey is JOGIQGNNAVLMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N6OS/c1-4-15-32-29(12-1)25-27-52-48(32)45-43(38-24-23-30-13-2-5-16-33(30)53-38)44(41-28-31-14-3-10-22-40(31)58-41)47(50-56-36-19-8-9-21-39(36)57-50)42(37-20-11-26-51-37)46(45)49-54-34-17-6-7-18-35(34)55-49/h1-28,51H,(H,54,55).
What are the key properties of 2-[5-(1H-benzimidazol-2-yl)-2-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-ylphenyl]-1,3-benzoxazole?
2-[5-(1H-benzimidazol-2-yl)-2-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-ylphenyl]-1,3-benzoxazole has a molecular weight of 762.90 g/mol, XLogP of 13.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-benzimidazol-2-yl)-2-(1-benzothiophen-2-yl)-4-isoquinolin-1-yl-6-(1H-pyrrol-2-yl)-3-quinolin-2-ylphenyl]-1,3-benzoxazole is sourced from PubChem (CID 141203115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).