[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate

C20H23NO7S — CID 2999185

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1cc2ccccc2oc1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H23NO7S/c1-13(2)10-21(15-7-8-29(25,26)12-15)18(22)11-27-19(23)16-9-14-5-3-4-6-17(14)28-20(16)24/h3-6,9,13,15H,7-8,10-12H2,1-2H3
InChIKeyBDMHENCMSIONEB-UHFFFAOYSA-N
MW421.47 g/mol
LogP1.62
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 2999185) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID2999185
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1cc2ccccc2oc1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H23NO7S/c1-13(2)10-21(15-7-8-29(25,26)12-15)18(22)11-27-19(23)16-9-14-5-3-4-6-17(14)28-20(16)24/h3-6,9,13,15H,7-8,10-12H2,1-2H3
InChIKeyBDMHENCMSIONEB-UHFFFAOYSA-N
XLogP1.62
TPSA110.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-(2-methylpropyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 2999185) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate is CC(C)CN(C(=O)COC(=O)c1cc2ccccc2oc1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is BDMHENCMSIONEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7S/c1-13(2)10-21(15-7-8-29(25,26)12-15)18(22)11-27-19(23)16-9-14-5-3-4-6-17(14)28-20(16)24/h3-6,9,13,15H,7-8,10-12H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 421.47 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 2999185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).