3-[[3-[(2,5-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridin-4-amine

C24H22F2N2O2S — CID 126695473

IUPAC3-[[3-[(2,5-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridin-4-amine
SMILESCCc1cnc(N)c2c(COc3cc(C)cc(OCc4cc(F)ccc4F)c3)csc12
InChIInChI=1S/C24H22F2N2O2S/c1-3-15-10-28-24(27)22-17(13-31-23(15)22)12-30-20-7-14(2)6-19(9-20)29-11-16-8-18(25)4-5-21(16)26/h4-10,13H,3,11-12H2,1-2H3,(H2,27,28)
InChIKeyMLKOLYVAGCZOPO-UHFFFAOYSA-N
MW440.52 g/mol
LogP6.19
Rot. Bonds7

About 3-[[3-[(2,5-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridin-4-amine

3-[[3-[(2,5-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridin-4-amine (PubChem CID 126695473) has the molecular formula C24H22F2N2O2S and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-[[3-[(2,5-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridin-4-amine.

Molecular Properties

Compound Name3-[[3-[(2,5-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridin-4-amine
PubChem CID126695473
Molecular FormulaC24H22F2N2O2S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name3-[[3-[(2,5-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridin-4-amine
SMILESCCc1cnc(N)c2c(COc3cc(C)cc(OCc4cc(F)ccc4F)c3)csc12
InChIInChI=1S/C24H22F2N2O2S/c1-3-15-10-28-24(27)22-17(13-31-23(15)22)12-30-20-7-14(2)6-19(9-20)29-11-16-8-18(25)4-5-21(16)26/h4-10,13H,3,11-12H2,1-2H3,(H2,27,28)
InChIKeyMLKOLYVAGCZOPO-UHFFFAOYSA-N
XLogP6.19
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2,5-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridin-4-amine?
The IUPAC name of 3-[[3-[(2,5-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridin-4-amine (CID 126695473) is 3-[[3-[(2,5-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridin-4-amine.
What is the SMILES notation for 3-[[3-[(2,5-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridin-4-amine?
The canonical SMILES for 3-[[3-[(2,5-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridin-4-amine is CCc1cnc(N)c2c(COc3cc(C)cc(OCc4cc(F)ccc4F)c3)csc12.
What is the InChIKey of 3-[[3-[(2,5-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridin-4-amine?
The InChIKey is MLKOLYVAGCZOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O2S/c1-3-15-10-28-24(27)22-17(13-31-23(15)22)12-30-20-7-14(2)6-19(9-20)29-11-16-8-18(25)4-5-21(16)26/h4-10,13H,3,11-12H2,1-2H3,(H2,27,28).
What are the key properties of 3-[[3-[(2,5-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridin-4-amine?
3-[[3-[(2,5-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridin-4-amine has a molecular weight of 440.52 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2,5-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridin-4-amine is sourced from PubChem (CID 126695473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).