prop-1-en-2-yl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C12H13N3O2S — CID 89072177

IUPACprop-1-en-2-yl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESC=C(C)OC(=O)N1CCc2c(sc(N)c2C#N)C1
InChIInChI=1S/C12H13N3O2S/c1-7(2)17-12(16)15-4-3-8-9(5-13)11(14)18-10(8)6-15/h1,3-4,6,14H2,2H3
InChIKeyQQAZKKHTLMEEHZ-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.23
Rot. Bonds1

About prop-1-en-2-yl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

prop-1-en-2-yl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 89072177) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is prop-1-en-2-yl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID89072177
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Nameprop-1-en-2-yl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESC=C(C)OC(=O)N1CCc2c(sc(N)c2C#N)C1
InChIInChI=1S/C12H13N3O2S/c1-7(2)17-12(16)15-4-3-8-9(5-13)11(14)18-10(8)6-15/h1,3-4,6,14H2,2H3
InChIKeyQQAZKKHTLMEEHZ-UHFFFAOYSA-N
XLogP2.23
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of prop-1-en-2-yl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 89072177) is prop-1-en-2-yl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for prop-1-en-2-yl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for prop-1-en-2-yl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is C=C(C)OC(=O)N1CCc2c(sc(N)c2C#N)C1.
What is the InChIKey of prop-1-en-2-yl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is QQAZKKHTLMEEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-7(2)17-12(16)15-4-3-8-9(5-13)11(14)18-10(8)6-15/h1,3-4,6,14H2,2H3.
What are the key properties of prop-1-en-2-yl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
prop-1-en-2-yl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 89072177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).