ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate

C24H38N2O5S — CID 3067974

IUPACethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate
SMILESCCCCCCCCN(CC(=O)OCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C24H38N2O5S/c1-6-8-9-10-11-12-16-26(18-21(27)29-7-2)32-25(5)23(28)30-20-15-13-14-19-17-24(3,4)31-22(19)20/h13-15H,6-12,16-18H2,1-5H3
InChIKeyJNRALLZQMIKZCK-UHFFFAOYSA-N
MW466.64 g/mol
LogP5.62
Rot. Bonds13

About ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate

ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate (PubChem CID 3067974) has the molecular formula C24H38N2O5S and a molecular weight of 466.64 g/mol. Its IUPAC name is ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate
PubChem CID3067974
Molecular FormulaC24H38N2O5S
Molecular Weight466.64 g/mol
Exact Mass466.25
IUPAC Nameethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate
SMILESCCCCCCCCN(CC(=O)OCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C24H38N2O5S/c1-6-8-9-10-11-12-16-26(18-21(27)29-7-2)32-25(5)23(28)30-20-15-13-14-19-17-24(3,4)31-22(19)20/h13-15H,6-12,16-18H2,1-5H3
InChIKeyJNRALLZQMIKZCK-UHFFFAOYSA-N
XLogP5.62
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.64
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate?
The IUPAC name of ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate (CID 3067974) is ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate.
What is the SMILES notation for ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate?
The canonical SMILES for ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate is CCCCCCCCN(CC(=O)OCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2.
What is the InChIKey of ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate?
The InChIKey is JNRALLZQMIKZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O5S/c1-6-8-9-10-11-12-16-26(18-21(27)29-7-2)32-25(5)23(28)30-20-15-13-14-19-17-24(3,4)31-22(19)20/h13-15H,6-12,16-18H2,1-5H3.
What are the key properties of ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate?
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate has a molecular weight of 466.64 g/mol, XLogP of 5.62, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate is sourced from PubChem (CID 3067974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).