(2-oxochromen-7-yl) 3-(2-aminoethylsulfanylselanyl)-2,2-dimethylpropanoate

C16H19NO4SSe — CID 156624490

IUPAC(2-oxochromen-7-yl) 3-(2-aminoethylsulfanylselanyl)-2,2-dimethylpropanoate
SMILESCC(C)(C[Se]SCCN)C(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C16H19NO4SSe/c1-16(2,10-23-22-8-7-17)15(19)20-12-5-3-11-4-6-14(18)21-13(11)9-12/h3-6,9H,7-8,10,17H2,1-2H3
InChIKeyIHOTVGGHYXXSKU-UHFFFAOYSA-N
MW400.36 g/mol
LogP2.45
Rot. Bonds7

About (2-oxochromen-7-yl) 3-(2-aminoethylsulfanylselanyl)-2,2-dimethylpropanoate

(2-oxochromen-7-yl) 3-(2-aminoethylsulfanylselanyl)-2,2-dimethylpropanoate (PubChem CID 156624490) has the molecular formula C16H19NO4SSe and a molecular weight of 400.36 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 3-(2-aminoethylsulfanylselanyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 3-(2-aminoethylsulfanylselanyl)-2,2-dimethylpropanoate
PubChem CID156624490
Molecular FormulaC16H19NO4SSe
Molecular Weight400.36 g/mol
Exact Mass401.02
IUPAC Name(2-oxochromen-7-yl) 3-(2-aminoethylsulfanylselanyl)-2,2-dimethylpropanoate
SMILESCC(C)(C[Se]SCCN)C(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C16H19NO4SSe/c1-16(2,10-23-22-8-7-17)15(19)20-12-5-3-11-4-6-14(18)21-13(11)9-12/h3-6,9H,7-8,10,17H2,1-2H3
InChIKeyIHOTVGGHYXXSKU-UHFFFAOYSA-N
XLogP2.45
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 3-(2-aminoethylsulfanylselanyl)-2,2-dimethylpropanoate?
The IUPAC name of (2-oxochromen-7-yl) 3-(2-aminoethylsulfanylselanyl)-2,2-dimethylpropanoate (CID 156624490) is (2-oxochromen-7-yl) 3-(2-aminoethylsulfanylselanyl)-2,2-dimethylpropanoate.
What is the SMILES notation for (2-oxochromen-7-yl) 3-(2-aminoethylsulfanylselanyl)-2,2-dimethylpropanoate?
The canonical SMILES for (2-oxochromen-7-yl) 3-(2-aminoethylsulfanylselanyl)-2,2-dimethylpropanoate is CC(C)(C[Se]SCCN)C(=O)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) 3-(2-aminoethylsulfanylselanyl)-2,2-dimethylpropanoate?
The InChIKey is IHOTVGGHYXXSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4SSe/c1-16(2,10-23-22-8-7-17)15(19)20-12-5-3-11-4-6-14(18)21-13(11)9-12/h3-6,9H,7-8,10,17H2,1-2H3.
What are the key properties of (2-oxochromen-7-yl) 3-(2-aminoethylsulfanylselanyl)-2,2-dimethylpropanoate?
(2-oxochromen-7-yl) 3-(2-aminoethylsulfanylselanyl)-2,2-dimethylpropanoate has a molecular weight of 400.36 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 3-(2-aminoethylsulfanylselanyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 156624490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).