(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate

C23H26N2O7S — CID 21154472

IUPAC(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate
SMILESCCOC(=O)CN(SNCC(=O)Oc1cccc2c1OC(C)(C)C2)C(=O)Oc1ccccc1
InChIInChI=1S/C23H26N2O7S/c1-4-29-20(27)15-25(22(28)30-17-10-6-5-7-11-17)33-24-14-19(26)31-18-12-8-9-16-13-23(2,3)32-21(16)18/h5-12,24H,4,13-15H2,1-3H3
InChIKeyNKSWLZUJOVTNEL-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.52
Rot. Bonds9

About (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate

(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate (PubChem CID 21154472) has the molecular formula C23H26N2O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate
PubChem CID21154472
Molecular FormulaC23H26N2O7S
Molecular Weight474.54 g/mol
Exact Mass474.15
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate
SMILESCCOC(=O)CN(SNCC(=O)Oc1cccc2c1OC(C)(C)C2)C(=O)Oc1ccccc1
InChIInChI=1S/C23H26N2O7S/c1-4-29-20(27)15-25(22(28)30-17-10-6-5-7-11-17)33-24-14-19(26)31-18-12-8-9-16-13-23(2,3)32-21(16)18/h5-12,24H,4,13-15H2,1-3H3
InChIKeyNKSWLZUJOVTNEL-UHFFFAOYSA-N
XLogP3.52
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate (CID 21154472) is (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate is CCOC(=O)CN(SNCC(=O)Oc1cccc2c1OC(C)(C)C2)C(=O)Oc1ccccc1.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate?
The InChIKey is NKSWLZUJOVTNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7S/c1-4-29-20(27)15-25(22(28)30-17-10-6-5-7-11-17)33-24-14-19(26)31-18-12-8-9-16-13-23(2,3)32-21(16)18/h5-12,24H,4,13-15H2,1-3H3.
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate?
(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate has a molecular weight of 474.54 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-[[(2-ethoxy-2-oxoethyl)-phenoxycarbonylamino]sulfanylamino]acetate is sourced from PubChem (CID 21154472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).