[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

C21H23N3O5S — CID 43019097

IUPAC[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)C(C)OC(=O)c2sc3nc(C)cc(C)c3c2N)c1
InChIInChI=1S/C21H23N3O5S/c1-10-8-11(2)23-20-16(10)17(22)18(30-20)21(26)29-12(3)19(25)24-14-9-13(27-4)6-7-15(14)28-5/h6-9,12H,22H2,1-5H3,(H,24,25)
InChIKeyNFNOFHCEPUBJMN-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.70
Rot. Bonds6

About [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 43019097) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID43019097
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)C(C)OC(=O)c2sc3nc(C)cc(C)c3c2N)c1
InChIInChI=1S/C21H23N3O5S/c1-10-8-11(2)23-20-16(10)17(22)18(30-20)21(26)29-12(3)19(25)24-14-9-13(27-4)6-7-15(14)28-5/h6-9,12H,22H2,1-5H3,(H,24,25)
InChIKeyNFNOFHCEPUBJMN-UHFFFAOYSA-N
XLogP3.70
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 46790872
3-amino-4,6-dimethyl-N-(4-propan-2-yloxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1187975
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 40608321
(2R)-N-(2,5-dimethoxyphenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 890330
[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 1H-indole-2-carboxylate
CID 9110410
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954464
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510728
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 46692547
3-amino-N-(2,5-dimethoxyphenyl)-6,7-dimethylthieno[2,3-b]quinoline-2-carboxamide
CID 43812053
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55442466
(3-methylphenyl) 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 2028035
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561151

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (CID 43019097) is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is COc1ccc(OC)c(NC(=O)C(C)OC(=O)c2sc3nc(C)cc(C)c3c2N)c1.
What is the InChIKey of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is NFNOFHCEPUBJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-10-8-11(2)23-20-16(10)17(22)18(30-20)21(26)29-12(3)19(25)24-14-9-13(27-4)6-7-15(14)28-5/h6-9,12H,22H2,1-5H3,(H,24,25).
What are the key properties of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 43019097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).