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

C17H20N2O3S — CID 753872

IUPACethyl (4R)-6-amino-5-cyano-4-(3-methylthiophen-2-yl)-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2sccc2C)C(C#N)=C(N)O1
InChIInChI=1S/C17H20N2O3S/c1-4-6-12-14(17(20)21-5-2)13(11(9-18)16(19)22-12)15-10(3)7-8-23-15/h7-8,13H,4-6,19H2,1-3H3/t13-/m1/s1
InChIKeyWDNJCRAUQPOIFP-CYBMUJFWSA-N
MW332.43 g/mol
LogP3.48
Rot. Bonds5

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

ethyl (4R)-6-amino-5-cyano-4-(3-methylthiophen-2-yl)-2-propyl-4H-pyran-3-carboxylate (PubChem CID 753872) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl (4R)-6-amino-5-cyano-4-(3-methylthiophen-2-yl)-2-propyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-amino-5-cyano-4-(3-methylthiophen-2-yl)-2-propyl-4H-pyran-3-carboxylate
PubChem CID753872
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nameethyl (4R)-6-amino-5-cyano-4-(3-methylthiophen-2-yl)-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2sccc2C)C(C#N)=C(N)O1
InChIInChI=1S/C17H20N2O3S/c1-4-6-12-14(17(20)21-5-2)13(11(9-18)16(19)22-12)15-10(3)7-8-23-15/h7-8,13H,4-6,19H2,1-3H3/t13-/m1/s1
InChIKeyWDNJCRAUQPOIFP-CYBMUJFWSA-N
XLogP3.48
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (4R)-6-amino-5-cyano-4-(3-methylthiophen-2-yl)-2-propyl-4H-pyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4S)-6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 754388
ethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 696097
ethyl (4S)-6-amino-4-(4-bromophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1068114
ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 698823
ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 1377389
ethyl (4S)-6-amino-5-cyano-4-(4-methoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 30617660
ethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 682852
ethyl 6-amino-5-cyano-2-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 2839419
ethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1068158
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
ethyl 6-amino-5-cyano-2-methyl-4-(4-propylphenyl)-4H-pyran-3-carboxylate
CID 169390599
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-hydroxyphenyl)-4H-pyran-3-carboxylate
CID 766000

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-amino-5-cyano-4-(3-methylthiophen-2-yl)-2-propyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-6-amino-5-cyano-4-(3-methylthiophen-2-yl)-2-propyl-4H-pyran-3-carboxylate (CID 753872) is ethyl (4R)-6-amino-5-cyano-4-(3-methylthiophen-2-yl)-2-propyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-6-amino-5-cyano-4-(3-methylthiophen-2-yl)-2-propyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-6-amino-5-cyano-4-(3-methylthiophen-2-yl)-2-propyl-4H-pyran-3-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2sccc2C)C(C#N)=C(N)O1.
What is the InChIKey of ethyl (4R)-6-amino-5-cyano-4-(3-methylthiophen-2-yl)-2-propyl-4H-pyran-3-carboxylate?
The InChIKey is WDNJCRAUQPOIFP-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-4-6-12-14(17(20)21-5-2)13(11(9-18)16(19)22-12)15-10(3)7-8-23-15/h7-8,13H,4-6,19H2,1-3H3/t13-/m1/s1.
What are the key properties of ethyl (4R)-6-amino-5-cyano-4-(3-methylthiophen-2-yl)-2-propyl-4H-pyran-3-carboxylate?
ethyl (4R)-6-amino-5-cyano-4-(3-methylthiophen-2-yl)-2-propyl-4H-pyran-3-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 3.48, 5 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-4-(3-methylthiophen-2-yl)-2-propyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 753872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).