diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C17H22N2O6S2 — CID 16949186

IUPACdiethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)CSC(C)=O)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C17H22N2O6S2/c1-4-24-16(22)14-11-6-7-19(17(23)25-5-2)8-12(11)27-15(14)18-13(21)9-26-10(3)20/h4-9H2,1-3H3,(H,18,21)
InChIKeyLJWDFWSXXKBJBT-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.66
Rot. Bonds6

About diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 16949186) has the molecular formula C17H22N2O6S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID16949186
Molecular FormulaC17H22N2O6S2
Molecular Weight414.51 g/mol
Exact Mass414.09
IUPAC Namediethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)CSC(C)=O)sc2c1CCN(C(=O)OCC)C2
InChIInChI=1S/C17H22N2O6S2/c1-4-24-16(22)14-11-6-7-19(17(23)25-5-2)8-12(11)27-15(14)18-13(21)9-26-10(3)20/h4-9H2,1-3H3,(H,18,21)
InChIKeyLJWDFWSXXKBJBT-UHFFFAOYSA-N
XLogP2.66
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[2-(propan-2-ylamino)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 56643137
diethyl 2-(cyclopentanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993330
diethyl 2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41139472
6-O-tert-butyl 3-O-ethyl 2-acetamido-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 57384496
diethyl 2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993325
diethyl 2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993390
diethyl 2-[(4-chlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5115016
diethyl 2-[(4-ethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4609280
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-[(4-acetylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4641772
diethyl 2-[(3,4-diethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993334
diethyl 2-[(2,4-dimethylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5188509

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 16949186) is diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(NC(=O)CSC(C)=O)sc2c1CCN(C(=O)OCC)C2.
What is the InChIKey of diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is LJWDFWSXXKBJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S2/c1-4-24-16(22)14-11-6-7-19(17(23)25-5-2)8-12(11)27-15(14)18-13(21)9-26-10(3)20/h4-9H2,1-3H3,(H,18,21).
What are the key properties of diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 414.51 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-acetylsulfanylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 16949186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).