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

C26H28N2O5S — CID 160618390

IUPACethyl 4-amino-3-[[3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
SMILESC.CCOC(=O)c1cnc(N)c2c(COc3cccc(OCc4ccc(OC)cc4)c3)csc12
InChIInChI=1S/C25H24N2O5S.CH4/c1-3-30-25(28)21-12-27-24(26)22-17(15-33-23(21)22)14-32-20-6-4-5-19(11-20)31-13-16-7-9-18(29-2)10-8-16;/h4-12,15H,3,13-14H2,1-2H3,(H2,26,27);1H4
InChIKeyRGJQRQNBSAXKKH-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.86
Rot. Bonds9

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

ethyl 4-amino-3-[[3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane (PubChem CID 160618390) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is ethyl 4-amino-3-[[3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane.

Molecular Properties

Compound Nameethyl 4-amino-3-[[3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
PubChem CID160618390
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Nameethyl 4-amino-3-[[3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
SMILESC.CCOC(=O)c1cnc(N)c2c(COc3cccc(OCc4ccc(OC)cc4)c3)csc12
InChIInChI=1S/C25H24N2O5S.CH4/c1-3-30-25(28)21-12-27-24(26)22-17(15-33-23(21)22)14-32-20-6-4-5-19(11-20)31-13-16-7-9-18(29-2)10-8-16;/h4-12,15H,3,13-14H2,1-2H3,(H2,26,27);1H4
InChIKeyRGJQRQNBSAXKKH-UHFFFAOYSA-N
XLogP5.86
TPSA92.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[[3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane?
The IUPAC name of ethyl 4-amino-3-[[3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane (CID 160618390) is ethyl 4-amino-3-[[3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane.
What is the SMILES notation for ethyl 4-amino-3-[[3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane?
The canonical SMILES for ethyl 4-amino-3-[[3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane is C.CCOC(=O)c1cnc(N)c2c(COc3cccc(OCc4ccc(OC)cc4)c3)csc12.
What is the InChIKey of ethyl 4-amino-3-[[3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane?
The InChIKey is RGJQRQNBSAXKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S.CH4/c1-3-30-25(28)21-12-27-24(26)22-17(15-33-23(21)22)14-32-20-6-4-5-19(11-20)31-13-16-7-9-18(29-2)10-8-16;/h4-12,15H,3,13-14H2,1-2H3,(H2,26,27);1H4.
What are the key properties of ethyl 4-amino-3-[[3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane?
ethyl 4-amino-3-[[3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane has a molecular weight of 480.59 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[[3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane is sourced from PubChem (CID 160618390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).