3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophene-2-carbaldehyde

C27H30FNO4S — CID 175079881

IUPAC3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2cc(C3CCCCO3)ccc2c1Oc1ccc(OCCN2CC[C@@H](CF)C2)cc1
InChIInChI=1S/C27H30FNO4S/c28-16-19-10-11-29(17-19)12-14-31-21-5-7-22(8-6-21)33-27-23-9-4-20(24-3-1-2-13-32-24)15-25(23)34-26(27)18-30/h4-9,15,18-19,24H,1-3,10-14,16-17H2/t19-,24?/m0/s1
InChIKeyGCGICYOIXRYVPW-XGLRFROISA-N
MW483.61 g/mol
LogP6.42
Rot. Bonds9

About 3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophene-2-carbaldehyde

3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophene-2-carbaldehyde (PubChem CID 175079881) has the molecular formula C27H30FNO4S and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophene-2-carbaldehyde
PubChem CID175079881
Molecular FormulaC27H30FNO4S
Molecular Weight483.61 g/mol
Exact Mass483.19
IUPAC Name3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2cc(C3CCCCO3)ccc2c1Oc1ccc(OCCN2CC[C@@H](CF)C2)cc1
InChIInChI=1S/C27H30FNO4S/c28-16-19-10-11-29(17-19)12-14-31-21-5-7-22(8-6-21)33-27-23-9-4-20(24-3-1-2-13-32-24)15-25(23)34-26(27)18-30/h4-9,15,18-19,24H,1-3,10-14,16-17H2/t19-,24?/m0/s1
InChIKeyGCGICYOIXRYVPW-XGLRFROISA-N
XLogP6.42
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(4-fluoro-2,6-dimethylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophen-2-yl]methanone
CID 139391852
(2,4-difluoro-6-methylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone
CID 170214327
[3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone
CID 139392056
[3-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone
CID 163813961
[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]-phenylmethanone
CID 153334486
3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
CID 56961799
(3-chloro-6-methyl-1-benzothiophen-2-yl)-(2-methylphenyl)methanone;4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenol;[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(2-methylphenyl)methanone
CID 163460084
3-(2-fluoro-5-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
CID 78132262
(2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 118364611
2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 78132252
2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 71609987
N'-hydroxy-4-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethoxy]benzenecarboximidamide
CID 114797845

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophene-2-carbaldehyde (CID 175079881) is 3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophene-2-carbaldehyde is O=Cc1sc2cc(C3CCCCO3)ccc2c1Oc1ccc(OCCN2CC[C@@H](CF)C2)cc1.
What is the InChIKey of 3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophene-2-carbaldehyde?
The InChIKey is GCGICYOIXRYVPW-XGLRFROISA-N. The full InChI is InChI=1S/C27H30FNO4S/c28-16-19-10-11-29(17-19)12-14-31-21-5-7-22(8-6-21)33-27-23-9-4-20(24-3-1-2-13-32-24)15-25(23)34-26(27)18-30/h4-9,15,18-19,24H,1-3,10-14,16-17H2/t19-,24?/m0/s1.
What are the key properties of 3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophene-2-carbaldehyde?
3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophene-2-carbaldehyde has a molecular weight of 483.61 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 175079881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).