[4-methoxy-2-(trifluoromethyl)phenyl]-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone

C22H23F3N2O3S — CID 66869923

IUPAC[4-methoxy-2-(trifluoromethyl)phenyl]-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C)n(CCN4CCOCC4)c3s2)c(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O3S/c1-14-11-15-12-19(31-21(15)27(14)6-5-26-7-9-30-10-8-26)20(28)17-4-3-16(29-2)13-18(17)22(23,24)25/h3-4,11-13H,5-10H2,1-2H3
InChIKeyQUWIZBKIERUPKT-UHFFFAOYSA-N
MW452.50 g/mol
LogP4.60
Rot. Bonds6

About [4-methoxy-2-(trifluoromethyl)phenyl]-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone

[4-methoxy-2-(trifluoromethyl)phenyl]-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone (PubChem CID 66869923) has the molecular formula C22H23F3N2O3S and a molecular weight of 452.50 g/mol. Its IUPAC name is [4-methoxy-2-(trifluoromethyl)phenyl]-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[4-methoxy-2-(trifluoromethyl)phenyl]-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone
PubChem CID66869923
Molecular FormulaC22H23F3N2O3S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Name[4-methoxy-2-(trifluoromethyl)phenyl]-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C)n(CCN4CCOCC4)c3s2)c(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O3S/c1-14-11-15-12-19(31-21(15)27(14)6-5-26-7-9-30-10-8-26)20(28)17-4-3-16(29-2)13-18(17)22(23,24)25/h3-4,11-13H,5-10H2,1-2H3
InChIKeyQUWIZBKIERUPKT-UHFFFAOYSA-N
XLogP4.60
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(trifluoromethyl)phenyl]-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone?
The IUPAC name of [4-methoxy-2-(trifluoromethyl)phenyl]-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone (CID 66869923) is [4-methoxy-2-(trifluoromethyl)phenyl]-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone.
What is the SMILES notation for [4-methoxy-2-(trifluoromethyl)phenyl]-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone?
The canonical SMILES for [4-methoxy-2-(trifluoromethyl)phenyl]-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone is COc1ccc(C(=O)c2cc3cc(C)n(CCN4CCOCC4)c3s2)c(C(F)(F)F)c1.
What is the InChIKey of [4-methoxy-2-(trifluoromethyl)phenyl]-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone?
The InChIKey is QUWIZBKIERUPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3S/c1-14-11-15-12-19(31-21(15)27(14)6-5-26-7-9-30-10-8-26)20(28)17-4-3-16(29-2)13-18(17)22(23,24)25/h3-4,11-13H,5-10H2,1-2H3.
What are the key properties of [4-methoxy-2-(trifluoromethyl)phenyl]-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone?
[4-methoxy-2-(trifluoromethyl)phenyl]-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone has a molecular weight of 452.50 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(trifluoromethyl)phenyl]-[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]methanone is sourced from PubChem (CID 66869923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).