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

C24H20ClF2NO2S — CID 126695466

IUPAC4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridine
SMILESCCc1cnc(Cl)c2c(COc3cc(C)cc(OCc4ccc(F)c(F)c4)c3)csc12
InChIInChI=1S/C24H20ClF2NO2S/c1-3-16-10-28-24(25)22-17(13-31-23(16)22)12-30-19-7-14(2)6-18(9-19)29-11-15-4-5-20(26)21(27)8-15/h4-10,13H,3,11-12H2,1-2H3
InChIKeyPBSDRHSRWIWUPW-UHFFFAOYSA-N
MW459.95 g/mol
LogP7.26
Rot. Bonds7

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

4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridine (PubChem CID 126695466) has the molecular formula C24H20ClF2NO2S and a molecular weight of 459.95 g/mol. Its IUPAC name is 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridine.

Molecular Properties

Compound Name4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridine
PubChem CID126695466
Molecular FormulaC24H20ClF2NO2S
Molecular Weight459.95 g/mol
Exact Mass459.09
IUPAC Name4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridine
SMILESCCc1cnc(Cl)c2c(COc3cc(C)cc(OCc4ccc(F)c(F)c4)c3)csc12
InChIInChI=1S/C24H20ClF2NO2S/c1-3-16-10-28-24(25)22-17(13-31-23(16)22)12-30-19-7-14(2)6-18(9-19)29-11-15-4-5-20(26)21(27)8-15/h4-10,13H,3,11-12H2,1-2H3
InChIKeyPBSDRHSRWIWUPW-UHFFFAOYSA-N
XLogP7.26
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.95
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridine?
The IUPAC name of 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridine (CID 126695466) is 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridine.
What is the SMILES notation for 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridine?
The canonical SMILES for 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridine is CCc1cnc(Cl)c2c(COc3cc(C)cc(OCc4ccc(F)c(F)c4)c3)csc12.
What is the InChIKey of 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridine?
The InChIKey is PBSDRHSRWIWUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2NO2S/c1-3-16-10-28-24(25)22-17(13-31-23(16)22)12-30-19-7-14(2)6-18(9-19)29-11-15-4-5-20(26)21(27)8-15/h4-10,13H,3,11-12H2,1-2H3.
What are the key properties of 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridine?
4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridine has a molecular weight of 459.95 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-7-ethylthieno[3,2-c]pyridine is sourced from PubChem (CID 126695466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).