ethyl 2-amino-5-cyano-4-(furan-2-yl)-6-phenyl-4H-thiopyran-3-carboxylate

C19H16N2O3S — CID 4996193

IUPACethyl 2-amino-5-cyano-4-(furan-2-yl)-6-phenyl-4H-thiopyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)SC(c2ccccc2)=C(C#N)C1c1ccco1
InChIInChI=1S/C19H16N2O3S/c1-2-23-19(22)16-15(14-9-6-10-24-14)13(11-20)17(25-18(16)21)12-7-4-3-5-8-12/h3-10,15H,2,21H2,1H3
InChIKeyLXSHUXBNXUPTPG-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.78
Rot. Bonds4

About ethyl 2-amino-5-cyano-4-(furan-2-yl)-6-phenyl-4H-thiopyran-3-carboxylate

ethyl 2-amino-5-cyano-4-(furan-2-yl)-6-phenyl-4H-thiopyran-3-carboxylate (PubChem CID 4996193) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is ethyl 2-amino-5-cyano-4-(furan-2-yl)-6-phenyl-4H-thiopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-cyano-4-(furan-2-yl)-6-phenyl-4H-thiopyran-3-carboxylate
PubChem CID4996193
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Nameethyl 2-amino-5-cyano-4-(furan-2-yl)-6-phenyl-4H-thiopyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)SC(c2ccccc2)=C(C#N)C1c1ccco1
InChIInChI=1S/C19H16N2O3S/c1-2-23-19(22)16-15(14-9-6-10-24-14)13(11-20)17(25-18(16)21)12-7-4-3-5-8-12/h3-10,15H,2,21H2,1H3
InChIKeyLXSHUXBNXUPTPG-UHFFFAOYSA-N
XLogP3.78
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-amino-5-cyano-4-(furan-2-yl)-6-phenyl-4H-thiopyran-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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-cyano-4-(furan-2-yl)-6-phenyl-4H-thiopyran-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-cyano-4-(furan-2-yl)-6-phenyl-4H-thiopyran-3-carboxylate (CID 4996193) is ethyl 2-amino-5-cyano-4-(furan-2-yl)-6-phenyl-4H-thiopyran-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-cyano-4-(furan-2-yl)-6-phenyl-4H-thiopyran-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-cyano-4-(furan-2-yl)-6-phenyl-4H-thiopyran-3-carboxylate is CCOC(=O)C1=C(N)SC(c2ccccc2)=C(C#N)C1c1ccco1.
What is the InChIKey of ethyl 2-amino-5-cyano-4-(furan-2-yl)-6-phenyl-4H-thiopyran-3-carboxylate?
The InChIKey is LXSHUXBNXUPTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-2-23-19(22)16-15(14-9-6-10-24-14)13(11-20)17(25-18(16)21)12-7-4-3-5-8-12/h3-10,15H,2,21H2,1H3.
What are the key properties of ethyl 2-amino-5-cyano-4-(furan-2-yl)-6-phenyl-4H-thiopyran-3-carboxylate?
ethyl 2-amino-5-cyano-4-(furan-2-yl)-6-phenyl-4H-thiopyran-3-carboxylate has a molecular weight of 352.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-cyano-4-(furan-2-yl)-6-phenyl-4H-thiopyran-3-carboxylate is sourced from PubChem (CID 4996193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).