2-[7-cyano-2-(1,2-dideuteriopropan-2-yl)-1-benzofuran-5-yl]-4-methyl-1,3-selenazole-5-carboxylic acid

C17H14N2O3Se — CID 141472059

IUPAC2-[7-cyano-2-(1,2-dideuteriopropan-2-yl)-1-benzofuran-5-yl]-4-methyl-1,3-selenazole-5-carboxylic acid
SMILES[2H]CC([2H])(C)c1cc2cc(-c3nc(C)c(C(=O)O)[se]3)cc(C#N)c2o1
InChIInChI=1S/C17H14N2O3Se/c1-8(2)13-6-10-4-11(5-12(7-18)14(10)22-13)16-19-9(3)15(23-16)17(20)21/h4-6,8H,1-3H3,(H,20,21)/i1D,8D
InChIKeyIUHPSFADBMDKDA-NRIOPPFLSA-N
MW375.28 g/mol
LogP3.55
Rot. Bonds4

About 2-[7-cyano-2-(1,2-dideuteriopropan-2-yl)-1-benzofuran-5-yl]-4-methyl-1,3-selenazole-5-carboxylic acid

2-[7-cyano-2-(1,2-dideuteriopropan-2-yl)-1-benzofuran-5-yl]-4-methyl-1,3-selenazole-5-carboxylic acid (PubChem CID 141472059) has the molecular formula C17H14N2O3Se and a molecular weight of 375.28 g/mol. Its IUPAC name is 2-[7-cyano-2-(1,2-dideuteriopropan-2-yl)-1-benzofuran-5-yl]-4-methyl-1,3-selenazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[7-cyano-2-(1,2-dideuteriopropan-2-yl)-1-benzofuran-5-yl]-4-methyl-1,3-selenazole-5-carboxylic acid
PubChem CID141472059
Molecular FormulaC17H14N2O3Se
Molecular Weight375.28 g/mol
Exact Mass376.03
IUPAC Name2-[7-cyano-2-(1,2-dideuteriopropan-2-yl)-1-benzofuran-5-yl]-4-methyl-1,3-selenazole-5-carboxylic acid
SMILES[2H]CC([2H])(C)c1cc2cc(-c3nc(C)c(C(=O)O)[se]3)cc(C#N)c2o1
InChIInChI=1S/C17H14N2O3Se/c1-8(2)13-6-10-4-11(5-12(7-18)14(10)22-13)16-19-9(3)15(23-16)17(20)21/h4-6,8H,1-3H3,(H,20,21)/i1D,8D
InChIKeyIUHPSFADBMDKDA-NRIOPPFLSA-N
XLogP3.55
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-cyano-2-(1,2-dideuteriopropan-2-yl)-1-benzofuran-5-yl]-4-methyl-1,3-selenazole-5-carboxylic acid?
The IUPAC name of 2-[7-cyano-2-(1,2-dideuteriopropan-2-yl)-1-benzofuran-5-yl]-4-methyl-1,3-selenazole-5-carboxylic acid (CID 141472059) is 2-[7-cyano-2-(1,2-dideuteriopropan-2-yl)-1-benzofuran-5-yl]-4-methyl-1,3-selenazole-5-carboxylic acid.
What is the SMILES notation for 2-[7-cyano-2-(1,2-dideuteriopropan-2-yl)-1-benzofuran-5-yl]-4-methyl-1,3-selenazole-5-carboxylic acid?
The canonical SMILES for 2-[7-cyano-2-(1,2-dideuteriopropan-2-yl)-1-benzofuran-5-yl]-4-methyl-1,3-selenazole-5-carboxylic acid is [2H]CC([2H])(C)c1cc2cc(-c3nc(C)c(C(=O)O)[se]3)cc(C#N)c2o1.
What is the InChIKey of 2-[7-cyano-2-(1,2-dideuteriopropan-2-yl)-1-benzofuran-5-yl]-4-methyl-1,3-selenazole-5-carboxylic acid?
The InChIKey is IUHPSFADBMDKDA-NRIOPPFLSA-N. The full InChI is InChI=1S/C17H14N2O3Se/c1-8(2)13-6-10-4-11(5-12(7-18)14(10)22-13)16-19-9(3)15(23-16)17(20)21/h4-6,8H,1-3H3,(H,20,21)/i1D,8D.
What are the key properties of 2-[7-cyano-2-(1,2-dideuteriopropan-2-yl)-1-benzofuran-5-yl]-4-methyl-1,3-selenazole-5-carboxylic acid?
2-[7-cyano-2-(1,2-dideuteriopropan-2-yl)-1-benzofuran-5-yl]-4-methyl-1,3-selenazole-5-carboxylic acid has a molecular weight of 375.28 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-cyano-2-(1,2-dideuteriopropan-2-yl)-1-benzofuran-5-yl]-4-methyl-1,3-selenazole-5-carboxylic acid is sourced from PubChem (CID 141472059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).