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

C16H18N2O3S — CID 2839060

IUPACethyl 6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2cccs2)C(C#N)=C(N)O1
InChIInChI=1S/C16H18N2O3S/c1-3-6-11-14(16(19)20-4-2)13(12-7-5-8-22-12)10(9-17)15(18)21-11/h5,7-8,13H,3-4,6,18H2,1-2H3
InChIKeyCPCWYFMYCIQPTI-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.17
Rot. Bonds5

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

ethyl 6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate (PubChem CID 2839060) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
PubChem CID2839060
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Nameethyl 6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2cccs2)C(C#N)=C(N)O1
InChIInChI=1S/C16H18N2O3S/c1-3-6-11-14(16(19)20-4-2)13(12-7-5-8-22-12)10(9-17)15(18)21-11/h5,7-8,13H,3-4,6,18H2,1-2H3
InChIKeyCPCWYFMYCIQPTI-UHFFFAOYSA-N
XLogP3.17
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate (CID 2839060) is ethyl 6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate is CCCC1=C(C(=O)OCC)C(c2cccs2)C(C#N)=C(N)O1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate?
The InChIKey is CPCWYFMYCIQPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-3-6-11-14(16(19)20-4-2)13(12-7-5-8-22-12)10(9-17)15(18)21-11/h5,7-8,13H,3-4,6,18H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 3.17, 5 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-propyl-4-thiophen-2-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 2839060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).