[2-(4-methylsulfanylanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate

C20H17NO6S — CID 55468723

IUPAC[2-(4-methylsulfanylanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
SMILESCSc1ccc(NC(=O)COC(=O)COc2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C20H17NO6S/c1-28-16-7-4-14(5-8-16)21-18(22)11-26-20(24)12-25-15-6-2-13-3-9-19(23)27-17(13)10-15/h2-10H,11-12H2,1H3,(H,21,22)
InChIKeyRVRONYNLIDPCLH-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.08
Rot. Bonds7

About [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate

[2-(4-methylsulfanylanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate (PubChem CID 55468723) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[2-(4-methylsulfanylanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
PubChem CID55468723
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Name[2-(4-methylsulfanylanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
SMILESCSc1ccc(NC(=O)COC(=O)COc2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C20H17NO6S/c1-28-16-7-4-14(5-8-16)21-18(22)11-26-20(24)12-25-15-6-2-13-3-9-19(23)27-17(13)10-15/h2-10H,11-12H2,1H3,(H,21,22)
InChIKeyRVRONYNLIDPCLH-UHFFFAOYSA-N
XLogP3.08
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,5-difluoroanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 46808974
N-[4-(difluoromethoxy)phenyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705048
ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
CID 88715232
N,N-diethyl-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]benzamide
CID 7565046
N-(6-methoxy-3-pyridinyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 26515775
2-(3,4-dimethylphenoxy)-N-(4-methylsulfanylphenyl)acetamide
CID 9153670
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844259
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 42967063
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2367621
N-dibenzofuran-2-yl-2-(2-oxochromen-7-yl)oxyacetamide
CID 8536224
N-(1-methylpyrazol-4-yl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 32603710
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 55865739

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate (CID 55468723) is [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate is CSc1ccc(NC(=O)COC(=O)COc2ccc3ccc(=O)oc3c2)cc1.
What is the InChIKey of [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
The InChIKey is RVRONYNLIDPCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6S/c1-28-16-7-4-14(5-8-16)21-18(22)11-26-20(24)12-25-15-6-2-13-3-9-19(23)27-17(13)10-15/h2-10H,11-12H2,1H3,(H,21,22).
What are the key properties of [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
[2-(4-methylsulfanylanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate has a molecular weight of 399.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylanilino)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 55468723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).