6-O-ethyl 3-O-methyl 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C16H19N5O5S — CID 43993370

IUPAC6-O-ethyl 3-O-methyl 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)Cn3cncn3)c2C(=O)OC)C1
InChIInChI=1S/C16H19N5O5S/c1-3-26-16(24)20-5-4-10-11(6-20)27-14(13(10)15(23)25-2)19-12(22)7-21-9-17-8-18-21/h8-9H,3-7H2,1-2H3,(H,19,22)
InChIKeyCHGLFKLFSNRGHW-UHFFFAOYSA-N
MW393.43 g/mol
LogP1.28
Rot. Bonds5

About 6-O-ethyl 3-O-methyl 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-ethyl 3-O-methyl 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 43993370) has the molecular formula C16H19N5O5S and a molecular weight of 393.43 g/mol. Its IUPAC name is 6-O-ethyl 3-O-methyl 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 3-O-methyl 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID43993370
Molecular FormulaC16H19N5O5S
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Name6-O-ethyl 3-O-methyl 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)Cn3cncn3)c2C(=O)OC)C1
InChIInChI=1S/C16H19N5O5S/c1-3-26-16(24)20-5-4-10-11(6-20)27-14(13(10)15(23)25-2)19-12(22)7-21-9-17-8-18-21/h8-9H,3-7H2,1-2H3,(H,19,22)
InChIKeyCHGLFKLFSNRGHW-UHFFFAOYSA-N
XLogP1.28
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-O-ethyl 3-O-methyl 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate with MolForge

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Related Compounds

6-O-ethyl 3-O-methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 3339735
6-O-ethyl 3-O-methyl 2-[(4-acetylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4641772
6-O-ethyl 3-O-methyl 2-[(2-cyclohexylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993294
6-O-ethyl 3-O-methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16811092
6-O-ethyl 3-O-methyl 2-[(2-benzylsulfonylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16824338
6-O-ethyl 3-O-methyl 2-(3-phenoxypropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4188708
6-O-ethyl 3-O-methyl 2-[(4-ethylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41044410
6-O-ethyl 3-O-methyl 2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993355
diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16949186
diethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 56643137
6-O-ethyl 3-O-methyl 2-(quinoxaline-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993374
diethyl 2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993325

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 3-O-methyl 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of 6-O-ethyl 3-O-methyl 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 43993370) is 6-O-ethyl 3-O-methyl 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 3-O-methyl 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for 6-O-ethyl 3-O-methyl 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)Cn3cncn3)c2C(=O)OC)C1.
What is the InChIKey of 6-O-ethyl 3-O-methyl 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is CHGLFKLFSNRGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O5S/c1-3-26-16(24)20-5-4-10-11(6-20)27-14(13(10)15(23)25-2)19-12(22)7-21-9-17-8-18-21/h8-9H,3-7H2,1-2H3,(H,19,22).
What are the key properties of 6-O-ethyl 3-O-methyl 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
6-O-ethyl 3-O-methyl 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 393.43 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 3-O-methyl 2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 43993370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).