3-ethyl-10-fluoro-9-methyl-6-(4-methyl-6-propan-2-yldibenzothiophen-2-yl)-[1]benzofuro[2,3-c]quinoline

C34H28FNOS — CID 171407314

IUPAC3-ethyl-10-fluoro-9-methyl-6-(4-methyl-6-propan-2-yldibenzothiophen-2-yl)-[1]benzofuro[2,3-c]quinoline
SMILESCCc1ccc2c(c1)nc(-c1cc(C)c3sc4c(C(C)C)cccc4c3c1)c1oc3cc(C)c(F)cc3c12
InChIInChI=1S/C34H28FNOS/c1-6-20-10-11-24-28(14-20)36-31(32-30(24)26-16-27(35)18(4)13-29(26)37-32)21-12-19(5)33-25(15-21)23-9-7-8-22(17(2)3)34(23)38-33/h7-17H,6H2,1-5H3
InChIKeyNRABPXRYJMPUOA-UHFFFAOYSA-N
MW517.67 g/mol
LogP10.61
Rot. Bonds3

About 3-ethyl-10-fluoro-9-methyl-6-(4-methyl-6-propan-2-yldibenzothiophen-2-yl)-[1]benzofuro[2,3-c]quinoline

3-ethyl-10-fluoro-9-methyl-6-(4-methyl-6-propan-2-yldibenzothiophen-2-yl)-[1]benzofuro[2,3-c]quinoline (PubChem CID 171407314) has the molecular formula C34H28FNOS and a molecular weight of 517.67 g/mol. Its IUPAC name is 3-ethyl-10-fluoro-9-methyl-6-(4-methyl-6-propan-2-yldibenzothiophen-2-yl)-[1]benzofuro[2,3-c]quinoline.

Molecular Properties

Compound Name3-ethyl-10-fluoro-9-methyl-6-(4-methyl-6-propan-2-yldibenzothiophen-2-yl)-[1]benzofuro[2,3-c]quinoline
PubChem CID171407314
Molecular FormulaC34H28FNOS
Molecular Weight517.67 g/mol
Exact Mass517.19
IUPAC Name3-ethyl-10-fluoro-9-methyl-6-(4-methyl-6-propan-2-yldibenzothiophen-2-yl)-[1]benzofuro[2,3-c]quinoline
SMILESCCc1ccc2c(c1)nc(-c1cc(C)c3sc4c(C(C)C)cccc4c3c1)c1oc3cc(C)c(F)cc3c12
InChIInChI=1S/C34H28FNOS/c1-6-20-10-11-24-28(14-20)36-31(32-30(24)26-16-27(35)18(4)13-29(26)37-32)21-12-19(5)33-25(15-21)23-9-7-8-22(17(2)3)34(23)38-33/h7-17H,6H2,1-5H3
InChIKeyNRABPXRYJMPUOA-UHFFFAOYSA-N
XLogP10.61
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-[1]benzofuro[3,2-b]quinolin-11-amine
CID 145978747
11-[6-(2,3,5,6-Tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole
CID 122435450
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
N-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-16-oxa-20-thia-1-azaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21(30),22,24,26,28-tetradecaen-27-amine
CID 153209572
N-dibenzothiophen-3-yl-N-[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]dibenzofuran-4-amine
CID 168814321
N-dibenzothiophen-4-yl-N-[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]dibenzofuran-4-amine
CID 168814337
12-[4-[10-(4-Fluorophenyl)anthracen-9-yl]phenyl]-14-oxa-9-thia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
CID 170063456
3-Phenyl-1-thiophen-2-yl-[1]benzofuro[2,3-c]pyridine
CID 164667883
1-(5-Methylthiophen-2-yl)-3-phenyl-[1]benzofuro[2,3-c]pyridine
CID 164667884
4-(3,5-Dimethylphenyl)-2-fluorofuro[2,3-c]quinoline
CID 166570048

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-10-fluoro-9-methyl-6-(4-methyl-6-propan-2-yldibenzothiophen-2-yl)-[1]benzofuro[2,3-c]quinoline?
The IUPAC name of 3-ethyl-10-fluoro-9-methyl-6-(4-methyl-6-propan-2-yldibenzothiophen-2-yl)-[1]benzofuro[2,3-c]quinoline (CID 171407314) is 3-ethyl-10-fluoro-9-methyl-6-(4-methyl-6-propan-2-yldibenzothiophen-2-yl)-[1]benzofuro[2,3-c]quinoline.
What is the SMILES notation for 3-ethyl-10-fluoro-9-methyl-6-(4-methyl-6-propan-2-yldibenzothiophen-2-yl)-[1]benzofuro[2,3-c]quinoline?
The canonical SMILES for 3-ethyl-10-fluoro-9-methyl-6-(4-methyl-6-propan-2-yldibenzothiophen-2-yl)-[1]benzofuro[2,3-c]quinoline is CCc1ccc2c(c1)nc(-c1cc(C)c3sc4c(C(C)C)cccc4c3c1)c1oc3cc(C)c(F)cc3c12.
What is the InChIKey of 3-ethyl-10-fluoro-9-methyl-6-(4-methyl-6-propan-2-yldibenzothiophen-2-yl)-[1]benzofuro[2,3-c]quinoline?
The InChIKey is NRABPXRYJMPUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FNOS/c1-6-20-10-11-24-28(14-20)36-31(32-30(24)26-16-27(35)18(4)13-29(26)37-32)21-12-19(5)33-25(15-21)23-9-7-8-22(17(2)3)34(23)38-33/h7-17H,6H2,1-5H3.
What are the key properties of 3-ethyl-10-fluoro-9-methyl-6-(4-methyl-6-propan-2-yldibenzothiophen-2-yl)-[1]benzofuro[2,3-c]quinoline?
3-ethyl-10-fluoro-9-methyl-6-(4-methyl-6-propan-2-yldibenzothiophen-2-yl)-[1]benzofuro[2,3-c]quinoline has a molecular weight of 517.67 g/mol, XLogP of 10.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-10-fluoro-9-methyl-6-(4-methyl-6-propan-2-yldibenzothiophen-2-yl)-[1]benzofuro[2,3-c]quinoline is sourced from PubChem (CID 171407314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).