ethyl (4R)-6-amino-5-cyano-2-methyl-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate

C17H17N5O3S — CID 7343539

IUPACethyl (4R)-6-amino-5-cyano-2-methyl-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc(Cn2cncn2)cs1
InChIInChI=1S/C17H17N5O3S/c1-3-24-17(23)14-10(2)25-16(19)12(5-18)15(14)13-4-11(7-26-13)6-22-9-20-8-21-22/h4,7-9,15H,3,6,19H2,1-2H3/t15-/m0/s1
InChIKeyADVDMOOKBSACGF-HNNXBMFYSA-N
MW371.42 g/mol
LogP2.03
Rot. Bonds5

About ethyl (4R)-6-amino-5-cyano-2-methyl-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate

ethyl (4R)-6-amino-5-cyano-2-methyl-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate (PubChem CID 7343539) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is ethyl (4R)-6-amino-5-cyano-2-methyl-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-amino-5-cyano-2-methyl-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate
PubChem CID7343539
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Nameethyl (4R)-6-amino-5-cyano-2-methyl-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc(Cn2cncn2)cs1
InChIInChI=1S/C17H17N5O3S/c1-3-24-17(23)14-10(2)25-16(19)12(5-18)15(14)13-4-11(7-26-13)6-22-9-20-8-21-22/h4,7-9,15H,3,6,19H2,1-2H3/t15-/m0/s1
InChIKeyADVDMOOKBSACGF-HNNXBMFYSA-N
XLogP2.03
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (4R)-6-amino-5-cyano-2-methyl-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-6-amino-5-cyano-2-methyl-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate (CID 7343539) is ethyl (4R)-6-amino-5-cyano-2-methyl-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-6-amino-5-cyano-2-methyl-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-6-amino-5-cyano-2-methyl-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc(Cn2cncn2)cs1.
What is the InChIKey of ethyl (4R)-6-amino-5-cyano-2-methyl-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate?
The InChIKey is ADVDMOOKBSACGF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-3-24-17(23)14-10(2)25-16(19)12(5-18)15(14)13-4-11(7-26-13)6-22-9-20-8-21-22/h4,7-9,15H,3,6,19H2,1-2H3/t15-/m0/s1.
What are the key properties of ethyl (4R)-6-amino-5-cyano-2-methyl-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate?
ethyl (4R)-6-amino-5-cyano-2-methyl-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate has a molecular weight of 371.42 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-amino-5-cyano-2-methyl-4-[4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 7343539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).