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

C24H23NO8S — CID 4993056

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NC4CCS(=O)(=O)C4)cc3)ccc12
InChIInChI=1S/C24H23NO8S/c1-15-10-23(27)33-21-11-19(6-7-20(15)21)31-12-16-2-4-17(5-3-16)24(28)32-13-22(26)25-18-8-9-34(29,30)14-18/h2-7,10-11,18H,8-9,12-14H2,1H3,(H,25,26)
InChIKeyQNVLTVPAHUDLMN-UHFFFAOYSA-N
MW485.51 g/mol
LogP2.14
Rot. Bonds7

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

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate (PubChem CID 4993056) has the molecular formula C24H23NO8S and a molecular weight of 485.51 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
PubChem CID4993056
Molecular FormulaC24H23NO8S
Molecular Weight485.51 g/mol
Exact Mass485.11
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
SMILESCc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NC4CCS(=O)(=O)C4)cc3)ccc12
InChIInChI=1S/C24H23NO8S/c1-15-10-23(27)33-21-11-19(6-7-20(15)21)31-12-16-2-4-17(5-3-16)24(28)32-13-22(26)25-18-8-9-34(29,30)14-18/h2-7,10-11,18H,8-9,12-14H2,1H3,(H,25,26)
InChIKeyQNVLTVPAHUDLMN-UHFFFAOYSA-N
XLogP2.14
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(R)-3-(benzylthio)-2-(2-((7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy)acetamido)propanoic acid
CID 1779374
(R)-3-(benzylthio)-2-(2-((6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy)acetamido)propanoic acid
CID 1807004
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxybenzoate
CID 2998171
N-(1,1-dioxothiolan-3-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 3576888
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 3960923
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4831229
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-isobutyl-2-((2-oxo-2H-chromen-7-yl)oxy)acetamide
CID 16418403
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methyl-2-((2-oxo-4-phenyl-2H-chromen-7-yl)oxy)acetamide
CID 16420480
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methyl-2-((2-oxo-2H-chromen-7-yl)oxy)acetamide
CID 16420955
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-((4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl)oxy)-N-methylacetamide
CID 17585179
methyl (7-{2-[(1,1-dioxidotetrahydrothiophen-3-yl)(methyl)amino]-2-oxoethoxy}-4-methyl-2-oxo-2H-chromen-3-yl)acetate
CID 17585703
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-((2-oxo-2H-chromen-7-yl)oxy)acetamide
CID 4457624

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate (CID 4993056) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate is Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NC4CCS(=O)(=O)C4)cc3)ccc12.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
The InChIKey is QNVLTVPAHUDLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO8S/c1-15-10-23(27)33-21-11-19(6-7-20(15)21)31-12-16-2-4-17(5-3-16)24(28)32-13-22(26)25-18-8-9-34(29,30)14-18/h2-7,10-11,18H,8-9,12-14H2,1H3,(H,25,26).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate has a molecular weight of 485.51 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate is sourced from PubChem (CID 4993056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).