5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorophenyl)sulfinyl-4,7-dimethyl-1,3-dihydroisoindole

C28H29F2NO2S — CID 134332778

IUPAC5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorophenyl)sulfinyl-4,7-dimethyl-1,3-dihydroisoindole
SMILESCCc1c(C)c2c(c(C)c1-c1cc(F)c3c(c1C)CCCO3)CN(S(=O)c1cccc(F)c1)C2
InChIInChI=1S/C28H29F2NO2S/c1-5-21-16(2)24-14-31(34(32)20-9-6-8-19(29)12-20)15-25(24)18(4)27(21)23-13-26(30)28-22(17(23)3)10-7-11-33-28/h6,8-9,12-13H,5,7,10-11,14-15H2,1-4H3
InChIKeyUBKDEBLLSAEWIR-UHFFFAOYSA-N
MW481.61 g/mol
LogP6.48
Rot. Bonds4

About 5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorophenyl)sulfinyl-4,7-dimethyl-1,3-dihydroisoindole

5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorophenyl)sulfinyl-4,7-dimethyl-1,3-dihydroisoindole (PubChem CID 134332778) has the molecular formula C28H29F2NO2S and a molecular weight of 481.61 g/mol. Its IUPAC name is 5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorophenyl)sulfinyl-4,7-dimethyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorophenyl)sulfinyl-4,7-dimethyl-1,3-dihydroisoindole
PubChem CID134332778
Molecular FormulaC28H29F2NO2S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Name5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorophenyl)sulfinyl-4,7-dimethyl-1,3-dihydroisoindole
SMILESCCc1c(C)c2c(c(C)c1-c1cc(F)c3c(c1C)CCCO3)CN(S(=O)c1cccc(F)c1)C2
InChIInChI=1S/C28H29F2NO2S/c1-5-21-16(2)24-14-31(34(32)20-9-6-8-19(29)12-20)15-25(24)18(4)27(21)23-13-26(30)28-22(17(23)3)10-7-11-33-28/h6,8-9,12-13H,5,7,10-11,14-15H2,1-4H3
InChIKeyUBKDEBLLSAEWIR-UHFFFAOYSA-N
XLogP6.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorophenyl)sulfinyl-4,7-dimethyl-1,3-dihydroisoindole?
The IUPAC name of 5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorophenyl)sulfinyl-4,7-dimethyl-1,3-dihydroisoindole (CID 134332778) is 5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorophenyl)sulfinyl-4,7-dimethyl-1,3-dihydroisoindole.
What is the SMILES notation for 5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorophenyl)sulfinyl-4,7-dimethyl-1,3-dihydroisoindole?
The canonical SMILES for 5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorophenyl)sulfinyl-4,7-dimethyl-1,3-dihydroisoindole is CCc1c(C)c2c(c(C)c1-c1cc(F)c3c(c1C)CCCO3)CN(S(=O)c1cccc(F)c1)C2.
What is the InChIKey of 5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorophenyl)sulfinyl-4,7-dimethyl-1,3-dihydroisoindole?
The InChIKey is UBKDEBLLSAEWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2NO2S/c1-5-21-16(2)24-14-31(34(32)20-9-6-8-19(29)12-20)15-25(24)18(4)27(21)23-13-26(30)28-22(17(23)3)10-7-11-33-28/h6,8-9,12-13H,5,7,10-11,14-15H2,1-4H3.
What are the key properties of 5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorophenyl)sulfinyl-4,7-dimethyl-1,3-dihydroisoindole?
5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorophenyl)sulfinyl-4,7-dimethyl-1,3-dihydroisoindole has a molecular weight of 481.61 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-(3-fluorophenyl)sulfinyl-4,7-dimethyl-1,3-dihydroisoindole is sourced from PubChem (CID 134332778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).