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

C13H11BrN2O3S — CID 1127433

IUPACmethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccc(Br)s1
InChIInChI=1S/C13H11BrN2O3S/c1-6-10(13(17)18-2)11(7(5-15)12(16)19-6)8-3-4-9(14)20-8/h3-4,11H,16H2,1-2H3/t11-/m1/s1
InChIKeyJSYINMWGVJATLE-LLVKDONJSA-N
MW355.21 g/mol
LogP2.77
Rot. Bonds2

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

methyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 1127433) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is methyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID1127433
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC Namemethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccc(Br)s1
InChIInChI=1S/C13H11BrN2O3S/c1-6-10(13(17)18-2)11(7(5-15)12(16)19-6)8-3-4-9(14)20-8/h3-4,11H,16H2,1-2H3/t11-/m1/s1
InChIKeyJSYINMWGVJATLE-LLVKDONJSA-N
XLogP2.77
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 52.77
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-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1068025
methyl (4S)-6-amino-5-cyano-4-(5-ethylthiophen-2-yl)-2-methyl-4H-pyran-3-carboxylate
CID 679387
methyl (4S)-6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1078772
methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 679385
ethyl 6-amino-4-(5-bromothiophen-2-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 3644617
ethyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate
CID 1035614
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate
CID 679389
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
ethyl 6-amino-4-(4-bromo-5-methylthiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2859309
ethyl (4S)-6-amino-4-(4-bromo-5-methylthiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1237877
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate
CID 3156236

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 1127433) is methyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccc(Br)s1.
What is the InChIKey of methyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is JSYINMWGVJATLE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c1-6-10(13(17)18-2)11(7(5-15)12(16)19-6)8-3-4-9(14)20-8/h3-4,11H,16H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
methyl (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 355.21 g/mol, XLogP of 2.77, 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-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1127433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).