ethyl 4-amino-3-[(3-phenoxyphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane

C24H24N2O4S — CID 162100170

IUPACethyl 4-amino-3-[(3-phenoxyphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
SMILESC.CCOC(=O)c1cnc(N)c2c(COc3cccc(Oc4ccccc4)c3)csc12
InChIInChI=1S/C23H20N2O4S.CH4/c1-2-27-23(26)19-12-25-22(24)20-15(14-30-21(19)20)13-28-17-9-6-10-18(11-17)29-16-7-4-3-5-8-16;/h3-12,14H,2,13H2,1H3,(H2,24,25);1H4
InChIKeyZETUISZIOKVXLF-UHFFFAOYSA-N
MW436.53 g/mol
LogP6.06
Rot. Bonds7

About ethyl 4-amino-3-[(3-phenoxyphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane

ethyl 4-amino-3-[(3-phenoxyphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane (PubChem CID 162100170) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is ethyl 4-amino-3-[(3-phenoxyphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane.

Molecular Properties

Compound Nameethyl 4-amino-3-[(3-phenoxyphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
PubChem CID162100170
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Nameethyl 4-amino-3-[(3-phenoxyphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
SMILESC.CCOC(=O)c1cnc(N)c2c(COc3cccc(Oc4ccccc4)c3)csc12
InChIInChI=1S/C23H20N2O4S.CH4/c1-2-27-23(26)19-12-25-22(24)20-15(14-30-21(19)20)13-28-17-9-6-10-18(11-17)29-16-7-4-3-5-8-16;/h3-12,14H,2,13H2,1H3,(H2,24,25);1H4
InChIKeyZETUISZIOKVXLF-UHFFFAOYSA-N
XLogP6.06
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[(3-phenoxyphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane?
The IUPAC name of ethyl 4-amino-3-[(3-phenoxyphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane (CID 162100170) is ethyl 4-amino-3-[(3-phenoxyphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane.
What is the SMILES notation for ethyl 4-amino-3-[(3-phenoxyphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane?
The canonical SMILES for ethyl 4-amino-3-[(3-phenoxyphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane is C.CCOC(=O)c1cnc(N)c2c(COc3cccc(Oc4ccccc4)c3)csc12.
What is the InChIKey of ethyl 4-amino-3-[(3-phenoxyphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane?
The InChIKey is ZETUISZIOKVXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S.CH4/c1-2-27-23(26)19-12-25-22(24)20-15(14-30-21(19)20)13-28-17-9-6-10-18(11-17)29-16-7-4-3-5-8-16;/h3-12,14H,2,13H2,1H3,(H2,24,25);1H4.
What are the key properties of ethyl 4-amino-3-[(3-phenoxyphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane?
ethyl 4-amino-3-[(3-phenoxyphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane has a molecular weight of 436.53 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[(3-phenoxyphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane is sourced from PubChem (CID 162100170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).