methyl 2-acetamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C12H13N3O3S — CID 7589038

IUPACmethyl 2-acetamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CCc2c(sc(NC(C)=O)c2C#N)C1
InChIInChI=1S/C12H13N3O3S/c1-7(16)14-11-9(5-13)8-3-4-15(12(17)18-2)6-10(8)19-11/h3-4,6H2,1-2H3,(H,14,16)
InChIKeyCNCJOYUDQNEGCY-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.70
Rot. Bonds1

About methyl 2-acetamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

methyl 2-acetamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 7589038) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is methyl 2-acetamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID7589038
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Namemethyl 2-acetamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CCc2c(sc(NC(C)=O)c2C#N)C1
InChIInChI=1S/C12H13N3O3S/c1-7(16)14-11-9(5-13)8-3-4-15(12(17)18-2)6-10(8)19-11/h3-4,6H2,1-2H3,(H,14,16)
InChIKeyCNCJOYUDQNEGCY-UHFFFAOYSA-N
XLogP1.70
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of methyl 2-acetamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 7589038) is methyl 2-acetamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 2-acetamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 2-acetamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COC(=O)N1CCc2c(sc(NC(C)=O)c2C#N)C1.
What is the InChIKey of methyl 2-acetamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is CNCJOYUDQNEGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-7(16)14-11-9(5-13)8-3-4-15(12(17)18-2)6-10(8)19-11/h3-4,6H2,1-2H3,(H,14,16).
What are the key properties of methyl 2-acetamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
methyl 2-acetamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 7589038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).