methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate

C13H12N2O3S — CID 679385

IUPACmethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cccs1
InChIInChI=1S/C13H12N2O3S/c1-7-10(13(16)17-2)11(9-4-3-5-19-9)8(6-14)12(15)18-7/h3-5,11H,15H2,1-2H3/t11-/m1/s1
InChIKeyRUUFWFAJRDQJBT-LLVKDONJSA-N
MW276.32 g/mol
LogP2.00
Rot. Bonds2

About methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate

methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate (PubChem CID 679385) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
PubChem CID679385
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Namemethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cccs1
InChIInChI=1S/C13H12N2O3S/c1-7-10(13(16)17-2)11(9-4-3-5-19-9)8(6-14)12(15)18-7/h3-5,11H,15H2,1-2H3/t11-/m1/s1
InChIKeyRUUFWFAJRDQJBT-LLVKDONJSA-N
XLogP2.00
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_F(3)', 'substructure': 'N/A'}

Analyze methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 682852
prop-2-enyl 6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 4518786
6-amino-N-(4-chlorophenyl)-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxamide
CID 3577538
ethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 754388
methyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1127433
methyl (4S)-6-amino-5-cyano-4-(5-ethylthiophen-2-yl)-2-methyl-4H-pyran-3-carboxylate
CID 679387
ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 3154897
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
methyl (4S)-6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1078772
methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate
CID 3156236
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate (CID 679385) is methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cccs1.
What is the InChIKey of methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The InChIKey is RUUFWFAJRDQJBT-LLVKDONJSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-7-10(13(16)17-2)11(9-4-3-5-19-9)8(6-14)12(15)18-7/h3-5,11H,15H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate?
methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate has a molecular weight of 276.32 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 679385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).