[6-[2-[ethyl(2-methoxyethyl)amino]ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-[4-methoxy-2-(trifluoromethyl)phenyl]methanone

C23H27F3N2O3S — CID 70805550

IUPAC[6-[2-[ethyl(2-methoxyethyl)amino]ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-[4-methoxy-2-(trifluoromethyl)phenyl]methanone
SMILESCCN(CCOC)CCn1c(C)cc2cc(C(=O)c3ccc(OC)cc3C(F)(F)F)sc21
InChIInChI=1S/C23H27F3N2O3S/c1-5-27(10-11-30-3)8-9-28-15(2)12-16-13-20(32-22(16)28)21(29)18-7-6-17(31-4)14-19(18)23(24,25)26/h6-7,12-14H,5,8-11H2,1-4H3
InChIKeyOZSJHLCDMCZKGL-UHFFFAOYSA-N
MW468.54 g/mol
LogP5.24
Rot. Bonds10

About [6-[2-[ethyl(2-methoxyethyl)amino]ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-[4-methoxy-2-(trifluoromethyl)phenyl]methanone

[6-[2-[ethyl(2-methoxyethyl)amino]ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-[4-methoxy-2-(trifluoromethyl)phenyl]methanone (PubChem CID 70805550) has the molecular formula C23H27F3N2O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is [6-[2-[ethyl(2-methoxyethyl)amino]ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-[4-methoxy-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[6-[2-[ethyl(2-methoxyethyl)amino]ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-[4-methoxy-2-(trifluoromethyl)phenyl]methanone
PubChem CID70805550
Molecular FormulaC23H27F3N2O3S
Molecular Weight468.54 g/mol
Exact Mass468.17
IUPAC Name[6-[2-[ethyl(2-methoxyethyl)amino]ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-[4-methoxy-2-(trifluoromethyl)phenyl]methanone
SMILESCCN(CCOC)CCn1c(C)cc2cc(C(=O)c3ccc(OC)cc3C(F)(F)F)sc21
InChIInChI=1S/C23H27F3N2O3S/c1-5-27(10-11-30-3)8-9-28-15(2)12-16-13-20(32-22(16)28)21(29)18-7-6-17(31-4)14-19(18)23(24,25)26/h6-7,12-14H,5,8-11H2,1-4H3
InChIKeyOZSJHLCDMCZKGL-UHFFFAOYSA-N
XLogP5.24
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[2-[ethyl(2-methoxyethyl)amino]ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-[4-methoxy-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [6-[2-[ethyl(2-methoxyethyl)amino]ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-[4-methoxy-2-(trifluoromethyl)phenyl]methanone (CID 70805550) is [6-[2-[ethyl(2-methoxyethyl)amino]ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-[4-methoxy-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [6-[2-[ethyl(2-methoxyethyl)amino]ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-[4-methoxy-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [6-[2-[ethyl(2-methoxyethyl)amino]ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-[4-methoxy-2-(trifluoromethyl)phenyl]methanone is CCN(CCOC)CCn1c(C)cc2cc(C(=O)c3ccc(OC)cc3C(F)(F)F)sc21.
What is the InChIKey of [6-[2-[ethyl(2-methoxyethyl)amino]ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-[4-methoxy-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is OZSJHLCDMCZKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O3S/c1-5-27(10-11-30-3)8-9-28-15(2)12-16-13-20(32-22(16)28)21(29)18-7-6-17(31-4)14-19(18)23(24,25)26/h6-7,12-14H,5,8-11H2,1-4H3.
What are the key properties of [6-[2-[ethyl(2-methoxyethyl)amino]ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-[4-methoxy-2-(trifluoromethyl)phenyl]methanone?
[6-[2-[ethyl(2-methoxyethyl)amino]ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-[4-methoxy-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 468.54 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[ethyl(2-methoxyethyl)amino]ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-[4-methoxy-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 70805550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).