[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate

C26H27NO8S — CID 3960923

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCCN(C(=O)COC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C26H27NO8S/c1-3-27(20-10-11-36(31,32)16-20)24(28)15-34-26(30)19-6-4-18(5-7-19)14-33-21-8-9-22-17(2)12-25(29)35-23(22)13-21/h4-9,12-13,20H,3,10-11,14-16H2,1-2H3
InChIKeyUMSXBCLNVBWSHT-UHFFFAOYSA-N
MW513.57 g/mol
LogP2.87
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate (PubChem CID 3960923) has the molecular formula C26H27NO8S and a molecular weight of 513.57 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
PubChem CID3960923
Molecular FormulaC26H27NO8S
Molecular Weight513.57 g/mol
Exact Mass513.15
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCCN(C(=O)COC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C26H27NO8S/c1-3-27(20-10-11-36(31,32)16-20)24(28)15-34-26(30)19-6-4-18(5-7-19)14-33-21-8-9-22-17(2)12-25(29)35-23(22)13-21/h4-9,12-13,20H,3,10-11,14-16H2,1-2H3
InChIKeyUMSXBCLNVBWSHT-UHFFFAOYSA-N
XLogP2.87
TPSA120.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate (CID 3960923) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate is CCN(C(=O)COC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The InChIKey is UMSXBCLNVBWSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO8S/c1-3-27(20-10-11-36(31,32)16-20)24(28)15-34-26(30)19-6-4-18(5-7-19)14-33-21-8-9-22-17(2)12-25(29)35-23(22)13-21/h4-9,12-13,20H,3,10-11,14-16H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate has a molecular weight of 513.57 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate is sourced from PubChem (CID 3960923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).