ethyl 6-amino-5-cyano-2-phenyl-4-thiophen-2-yl-4H-pyran-3-carboxylate

C19H16N2O3S — CID 2844728

IUPACethyl 6-amino-5-cyano-2-phenyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1cccs1
InChIInChI=1S/C19H16N2O3S/c1-2-23-19(22)16-15(14-9-6-10-25-14)13(11-20)18(21)24-17(16)12-7-4-3-5-8-12/h3-10,15H,2,21H2,1H3
InChIKeyGDPNFDAGTJPVRG-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.53
Rot. Bonds4

About ethyl 6-amino-5-cyano-2-phenyl-4-thiophen-2-yl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-phenyl-4-thiophen-2-yl-4H-pyran-3-carboxylate (PubChem CID 2844728) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-phenyl-4-thiophen-2-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-phenyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
PubChem CID2844728
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Nameethyl 6-amino-5-cyano-2-phenyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1cccs1
InChIInChI=1S/C19H16N2O3S/c1-2-23-19(22)16-15(14-9-6-10-25-14)13(11-20)18(21)24-17(16)12-7-4-3-5-8-12/h3-10,15H,2,21H2,1H3
InChIKeyGDPNFDAGTJPVRG-UHFFFAOYSA-N
XLogP3.53
TPSA85.34 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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-phenyl-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-phenyl-4-thiophen-2-yl-4H-pyran-3-carboxylate (CID 2844728) is ethyl 6-amino-5-cyano-2-phenyl-4-thiophen-2-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-phenyl-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-phenyl-4-thiophen-2-yl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1cccs1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-phenyl-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The InChIKey is GDPNFDAGTJPVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-2-23-19(22)16-15(14-9-6-10-25-14)13(11-20)18(21)24-17(16)12-7-4-3-5-8-12/h3-10,15H,2,21H2,1H3.
What are the key properties of ethyl 6-amino-5-cyano-2-phenyl-4-thiophen-2-yl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-phenyl-4-thiophen-2-yl-4H-pyran-3-carboxylate has a molecular weight of 352.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-phenyl-4-thiophen-2-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 2844728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).