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

C25H26N2O3S2 — CID 160746367

IUPACethyl 4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
SMILESC.CCOC(=O)c1cnc(N)c2c(COc3cccc(SCc4ccccc4)c3)csc12
InChIInChI=1S/C24H22N2O3S2.CH4/c1-2-28-24(27)20-12-26-23(25)21-17(15-31-22(20)21)13-29-18-9-6-10-19(11-18)30-14-16-7-4-3-5-8-16;/h3-12,15H,2,13-14H2,1H3,(H2,25,26);1H4
InChIKeyRWFWUXAYGCFSLM-UHFFFAOYSA-N
MW466.63 g/mol
LogP6.56
Rot. Bonds8

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

ethyl 4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane (PubChem CID 160746367) has the molecular formula C25H26N2O3S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is ethyl 4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane.

Molecular Properties

Compound Nameethyl 4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
PubChem CID160746367
Molecular FormulaC25H26N2O3S2
Molecular Weight466.63 g/mol
Exact Mass466.14
IUPAC Nameethyl 4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
SMILESC.CCOC(=O)c1cnc(N)c2c(COc3cccc(SCc4ccccc4)c3)csc12
InChIInChI=1S/C24H22N2O3S2.CH4/c1-2-28-24(27)20-12-26-23(25)21-17(15-31-22(20)21)13-29-18-9-6-10-19(11-18)30-14-16-7-4-3-5-8-16;/h3-12,15H,2,13-14H2,1H3,(H2,25,26);1H4
InChIKeyRWFWUXAYGCFSLM-UHFFFAOYSA-N
XLogP6.56
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane with MolForge

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Related Compounds

ethyl 4-amino-3-[(3-phenoxyphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
CID 162100170
ethyl 4-amino-3-[[3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
CID 160618390
ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 58832967
ethyl 4-chloro-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 86611391
ethyl 4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
CID 143425758
ethyl 4-chloro-3-[[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 87518037
ethyl 4-chloro-3-[[3-methyl-5-[(4-methylphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 58832910
4-amino-N-(2-hydroxyethyl)-3-[[3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxamide;methane
CID 161008574
ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
CID 158699436
(2-amino-2-oxoethyl) 4-amino-3-[[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 67100927
4-amino-3-[[3-[(4-fluorobenzoyl)amino]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylic acid
CID 141166245
ethyl 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 58832981

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane?
The IUPAC name of ethyl 4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane (CID 160746367) is ethyl 4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane.
What is the SMILES notation for ethyl 4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane?
The canonical SMILES for ethyl 4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane is C.CCOC(=O)c1cnc(N)c2c(COc3cccc(SCc4ccccc4)c3)csc12.
What is the InChIKey of ethyl 4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane?
The InChIKey is RWFWUXAYGCFSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S2.CH4/c1-2-28-24(27)20-12-26-23(25)21-17(15-31-22(20)21)13-29-18-9-6-10-19(11-18)30-14-16-7-4-3-5-8-16;/h3-12,15H,2,13-14H2,1H3,(H2,25,26);1H4.
What are the key properties of ethyl 4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane?
ethyl 4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane has a molecular weight of 466.63 g/mol, XLogP of 6.56, 8 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-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane is sourced from PubChem (CID 160746367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).