ethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate

C15H16N2O3S — CID 679389

IUPACethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccc(C)s1
InChIInChI=1S/C15H16N2O3S/c1-4-19-15(18)12-9(3)20-14(17)10(7-16)13(12)11-6-5-8(2)21-11/h5-6,13H,4,17H2,1-3H3/t13-/m0/s1
InChIKeyVEZVROUIORUOSL-ZDUSSCGKSA-N
MW304.37 g/mol
LogP2.70
Rot. Bonds3

About ethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate

ethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate (PubChem CID 679389) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate
PubChem CID679389
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Nameethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccc(C)s1
InChIInChI=1S/C15H16N2O3S/c1-4-19-15(18)12-9(3)20-14(17)10(7-16)13(12)11-6-5-8(2)21-11/h5-6,13H,4,17H2,1-3H3/t13-/m0/s1
InChIKeyVEZVROUIORUOSL-ZDUSSCGKSA-N
XLogP2.70
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
ethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 682852
methyl (4S)-6-amino-5-cyano-4-(5-ethylthiophen-2-yl)-2-methyl-4H-pyran-3-carboxylate
CID 679387
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 (4S)-6-amino-4-(5-bromothiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1127433
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 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-(2,6-dimethylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390358
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl (4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 985604

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate (CID 679389) is ethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccc(C)s1.
What is the InChIKey of ethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate?
The InChIKey is VEZVROUIORUOSL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-4-19-15(18)12-9(3)20-14(17)10(7-16)13(12)11-6-5-8(2)21-11/h5-6,13H,4,17H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate?
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-amino-5-cyano-2-methyl-4-(5-methylthiophen-2-yl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 679389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).