ethyl 2-acetyl-3-amino-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate

C21H22N2O5S — CID 118716257

IUPACethyl 2-acetyl-3-amino-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2sc(C(C)=O)c(N)c2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H22N2O5S/c1-6-28-21(25)15-10(2)23-20-17(18(22)19(29-20)11(3)24)16(15)12-7-8-13(26-4)14(9-12)27-5/h7-9H,6,22H2,1-5H3
InChIKeyDQYRTPYWRDFIPA-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.25
Rot. Bonds6

About ethyl 2-acetyl-3-amino-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate

ethyl 2-acetyl-3-amino-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate (PubChem CID 118716257) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 2-acetyl-3-amino-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-amino-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate
PubChem CID118716257
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Nameethyl 2-acetyl-3-amino-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2sc(C(C)=O)c(N)c2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H22N2O5S/c1-6-28-21(25)15-10(2)23-20-17(18(22)19(29-20)11(3)24)16(15)12-7-8-13(26-4)14(9-12)27-5/h7-9H,6,22H2,1-5H3
InChIKeyDQYRTPYWRDFIPA-UHFFFAOYSA-N
XLogP4.25
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-amino-2-(2,4-dimethoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate
CID 90469291
methyl 3-amino-2-(2,4-dimethoxybenzoyl)-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate
CID 118716252
methyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate
CID 90469290
diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 11291749
ethyl 3-amino-4-(4-chlorophenyl)-2-cyano-6-methylthieno[2,3-b]pyridine-5-carboxylate
CID 144756247
ethyl 3-amino-2-(4-chlorobenzoyl)-4-[4-(dimethylamino)phenyl]-6-methylthieno[2,3-b]pyridine-5-carboxylate
CID 11443302
diethyl 4-(3-methoxy-4-pentoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232519
1-[3-amino-2-benzoyl-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridin-5-yl]ethanone
CID 14268896
ethyl 2-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 66645079
2-O-ethyl 3-O-methyl 4-(3,4-dimethoxyphenyl)-1-hydroxy-5,6,7-trimethoxynaphthalene-2,3-dicarboxylate
CID 10368697
diethyl 2,6-dimethyl-4-(2,4,6-trimethoxyphenyl)pyridine-3,5-dicarboxylate
CID 135122096
ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
CID 15860184

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-amino-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 2-acetyl-3-amino-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate (CID 118716257) is ethyl 2-acetyl-3-amino-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 2-acetyl-3-amino-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 2-acetyl-3-amino-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1c(C)nc2sc(C(C)=O)c(N)c2c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-acetyl-3-amino-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is DQYRTPYWRDFIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-6-28-21(25)15-10(2)23-20-17(18(22)19(29-20)11(3)24)16(15)12-7-8-13(26-4)14(9-12)27-5/h7-9H,6,22H2,1-5H3.
What are the key properties of ethyl 2-acetyl-3-amino-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate?
ethyl 2-acetyl-3-amino-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-amino-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 118716257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).