2-[4-amino-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl]ethanol

C24H23ClN2O3S — CID 126696413

IUPAC2-[4-amino-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl]ethanol
SMILESNc1ncc(CCO)c2scc(COc3cccc(OCCc4ccc(Cl)cc4)c3)c12
InChIInChI=1S/C24H23ClN2O3S/c25-19-6-4-16(5-7-19)9-11-29-20-2-1-3-21(12-20)30-14-18-15-31-23-17(8-10-28)13-27-24(26)22(18)23/h1-7,12-13,15,28H,8-11,14H2,(H2,26,27)
InChIKeyVNUFFWDFIIQMLP-UHFFFAOYSA-N
MW454.98 g/mol
LogP5.27
Rot. Bonds9

About 2-[4-amino-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl]ethanol

2-[4-amino-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl]ethanol (PubChem CID 126696413) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is 2-[4-amino-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl]ethanol.

Molecular Properties

Compound Name2-[4-amino-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl]ethanol
PubChem CID126696413
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC Name2-[4-amino-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl]ethanol
SMILESNc1ncc(CCO)c2scc(COc3cccc(OCCc4ccc(Cl)cc4)c3)c12
InChIInChI=1S/C24H23ClN2O3S/c25-19-6-4-16(5-7-19)9-11-29-20-2-1-3-21(12-20)30-14-18-15-31-23-17(8-10-28)13-27-24(26)22(18)23/h1-7,12-13,15,28H,8-11,14H2,(H2,26,27)
InChIKeyVNUFFWDFIIQMLP-UHFFFAOYSA-N
XLogP5.27
TPSA77.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl]ethanol?
The IUPAC name of 2-[4-amino-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl]ethanol (CID 126696413) is 2-[4-amino-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl]ethanol.
What is the SMILES notation for 2-[4-amino-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl]ethanol?
The canonical SMILES for 2-[4-amino-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl]ethanol is Nc1ncc(CCO)c2scc(COc3cccc(OCCc4ccc(Cl)cc4)c3)c12.
What is the InChIKey of 2-[4-amino-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl]ethanol?
The InChIKey is VNUFFWDFIIQMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c25-19-6-4-16(5-7-19)9-11-29-20-2-1-3-21(12-20)30-14-18-15-31-23-17(8-10-28)13-27-24(26)22(18)23/h1-7,12-13,15,28H,8-11,14H2,(H2,26,27).
What are the key properties of 2-[4-amino-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl]ethanol?
2-[4-amino-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl]ethanol has a molecular weight of 454.98 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridin-7-yl]ethanol is sourced from PubChem (CID 126696413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).