ethyl 4-amino-3-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]thieno[3,2-c]pyridine-7-carboxylate

C21H20N2O5S — CID 67043459

IUPACethyl 4-amino-3-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]thieno[3,2-c]pyridine-7-carboxylate
SMILESCCOC(=O)c1cnc(N)c2c(C(Cc3ccccc3)OC3=COCO3)csc12
InChIInChI=1S/C21H20N2O5S/c1-2-26-21(24)14-9-23-20(22)18-15(11-29-19(14)18)16(28-17-10-25-12-27-17)8-13-6-4-3-5-7-13/h3-7,9-11,16H,2,8,12H2,1H3,(H2,22,23)
InChIKeyXOCLJGVHYOXWKN-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.16
Rot. Bonds7

About ethyl 4-amino-3-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]thieno[3,2-c]pyridine-7-carboxylate

ethyl 4-amino-3-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]thieno[3,2-c]pyridine-7-carboxylate (PubChem CID 67043459) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 4-amino-3-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]thieno[3,2-c]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-3-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]thieno[3,2-c]pyridine-7-carboxylate
PubChem CID67043459
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Nameethyl 4-amino-3-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]thieno[3,2-c]pyridine-7-carboxylate
SMILESCCOC(=O)c1cnc(N)c2c(C(Cc3ccccc3)OC3=COCO3)csc12
InChIInChI=1S/C21H20N2O5S/c1-2-26-21(24)14-9-23-20(22)18-15(11-29-19(14)18)16(28-17-10-25-12-27-17)8-13-6-4-3-5-7-13/h3-7,9-11,16H,2,8,12H2,1H3,(H2,22,23)
InChIKeyXOCLJGVHYOXWKN-UHFFFAOYSA-N
XLogP4.16
TPSA92.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-amino-3-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]thieno[3,2-c]pyridine-7-carboxylate with MolForge

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Related Compounds

ethyl 3-[(3-benzylphenoxy)-sulfanylmethyl]-4-chlorothieno[3,2-c]pyridine-7-carboxylate
CID 87715581
ethyl 4-amino-3-[(3-phenoxyphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
CID 162100170
ethyl 4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
CID 160746367
ethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate
CID 68692029
ethyl 4-amino-3-[[3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
CID 160618390
ethyl 3-(2-bromoethyl)-4-chlorothieno[3,2-c]pyridine-7-carboxylate
CID 174549944
methyl 4-amino-3-methylthieno[3,2-c]pyridine-7-carboxylate
CID 135393998
ethyl 4-amino-3-[[3-[(5-chlorothiophen-2-yl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
CID 143425758
ethyl 3-phenyl-2-(2-phenylacetyl)oxypropanoate
CID 134972816
ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
CID 864377
ethyl pyridine-2-carboxylate
CID 17307
(2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid
CID 90837125

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]thieno[3,2-c]pyridine-7-carboxylate?
The IUPAC name of ethyl 4-amino-3-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]thieno[3,2-c]pyridine-7-carboxylate (CID 67043459) is ethyl 4-amino-3-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]thieno[3,2-c]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 4-amino-3-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]thieno[3,2-c]pyridine-7-carboxylate?
The canonical SMILES for ethyl 4-amino-3-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]thieno[3,2-c]pyridine-7-carboxylate is CCOC(=O)c1cnc(N)c2c(C(Cc3ccccc3)OC3=COCO3)csc12.
What is the InChIKey of ethyl 4-amino-3-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]thieno[3,2-c]pyridine-7-carboxylate?
The InChIKey is XOCLJGVHYOXWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-2-26-21(24)14-9-23-20(22)18-15(11-29-19(14)18)16(28-17-10-25-12-27-17)8-13-6-4-3-5-7-13/h3-7,9-11,16H,2,8,12H2,1H3,(H2,22,23).
What are the key properties of ethyl 4-amino-3-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]thieno[3,2-c]pyridine-7-carboxylate?
ethyl 4-amino-3-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]thieno[3,2-c]pyridine-7-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]thieno[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 67043459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).