9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline

C35H22FN3OS — CID 156667524

IUPAC9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline
SMILESCc1ccc(N2c3ccccc3NC2c2cccc3c2sc2nc4ccc(F)cc4cc23)c2oc3ccccc3c12
InChIInChI=1S/C35H22FN3OS/c1-19-13-16-29(32-31(19)23-7-2-5-12-30(23)40-32)39-28-11-4-3-10-27(28)37-34(39)24-9-6-8-22-25-18-20-17-21(36)14-15-26(20)38-35(25)41-33(22)24/h2-18,34,37H,1H3
InChIKeyBCAKYAANTLHPHA-UHFFFAOYSA-N
MW551.65 g/mol
LogP10.21
Rot. Bonds2

About 9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline

9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline (PubChem CID 156667524) has the molecular formula C35H22FN3OS and a molecular weight of 551.65 g/mol. Its IUPAC name is 9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline.

Molecular Properties

Compound Name9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline
PubChem CID156667524
Molecular FormulaC35H22FN3OS
Molecular Weight551.65 g/mol
Exact Mass551.15
IUPAC Name9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline
SMILESCc1ccc(N2c3ccccc3NC2c2cccc3c2sc2nc4ccc(F)cc4cc23)c2oc3ccccc3c12
InChIInChI=1S/C35H22FN3OS/c1-19-13-16-29(32-31(19)23-7-2-5-12-30(23)40-32)39-28-11-4-3-10-27(28)37-34(39)24-9-6-8-22-25-18-20-17-21(36)14-15-26(20)38-35(25)41-33(22)24/h2-18,34,37H,1H3
InChIKeyBCAKYAANTLHPHA-UHFFFAOYSA-N
XLogP10.21
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)-5-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-fluorophenyl)isoquinolin-6-amine
CID 122666307
3-[4-[2-(4-Fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 132080931
3-[4-[2-(4-Fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene
CID 134549901
3-Dibenzofuran-4-yl-2-(1-fluorodibenzothiophen-4-yl)benzo[f]benzimidazole
CID 156660491
8-(1-Dibenzofuran-4-ylbenzimidazol-2-yl)-5-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyridine
CID 156667854
8-[3-(2,4-Dimethyldibenzofuran-3-yl)-1,2-dihydrobenzo[f]benzimidazol-2-yl]-5-fluoro-2-propan-2-yl-[1]benzothiolo[2,3-b]pyridine
CID 156668021
8-(3-Dibenzofuran-4-yl-1,2-dihydrobenzo[f]benzimidazol-2-yl)-5-fluoro-2-methyl-[1]benzothiolo[2,3-b]pyridine
CID 156669825
8-(1-Dibenzofuran-4-ylbenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine
CID 156671031
8-[3-(2,4-Dimethyldibenzofuran-3-yl)-1,2-dihydrobenzimidazol-2-yl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine
CID 156671158
2-Dibenzothiophen-4-yl-3-(8-fluorodibenzofuran-4-yl)benzo[f]benzimidazole
CID 167355045
9-Fluoro-4-[1-(1-methyldibenzofuran-4-yl)benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline
CID 176644217
8-(1-Dibenzofuran-4-yl-5-fluorobenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine
CID 176644274

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline?
The IUPAC name of 9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline (CID 156667524) is 9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline.
What is the SMILES notation for 9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline?
The canonical SMILES for 9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline is Cc1ccc(N2c3ccccc3NC2c2cccc3c2sc2nc4ccc(F)cc4cc23)c2oc3ccccc3c12.
What is the InChIKey of 9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline?
The InChIKey is BCAKYAANTLHPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22FN3OS/c1-19-13-16-29(32-31(19)23-7-2-5-12-30(23)40-32)39-28-11-4-3-10-27(28)37-34(39)24-9-6-8-22-25-18-20-17-21(36)14-15-26(20)38-35(25)41-33(22)24/h2-18,34,37H,1H3.
What are the key properties of 9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline?
9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline has a molecular weight of 551.65 g/mol, XLogP of 10.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline is sourced from PubChem (CID 156667524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).