methyl 2-[(2,3-dimethyl-4-oxothiochromen-7-yl)amino]-2-oxoacetate

C14H13NO4S — CID 70593347

IUPACmethyl 2-[(2,3-dimethyl-4-oxothiochromen-7-yl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc2c(=O)c(C)c(C)sc2c1
InChIInChI=1S/C14H13NO4S/c1-7-8(2)20-11-6-9(4-5-10(11)12(7)16)15-13(17)14(18)19-3/h4-6H,1-3H3,(H,15,17)
InChIKeyITBZVWKZTXQTJM-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.99
Rot. Bonds1

About methyl 2-[(2,3-dimethyl-4-oxothiochromen-7-yl)amino]-2-oxoacetate

methyl 2-[(2,3-dimethyl-4-oxothiochromen-7-yl)amino]-2-oxoacetate (PubChem CID 70593347) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is methyl 2-[(2,3-dimethyl-4-oxothiochromen-7-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(2,3-dimethyl-4-oxothiochromen-7-yl)amino]-2-oxoacetate
PubChem CID70593347
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Namemethyl 2-[(2,3-dimethyl-4-oxothiochromen-7-yl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc2c(=O)c(C)c(C)sc2c1
InChIInChI=1S/C14H13NO4S/c1-7-8(2)20-11-6-9(4-5-10(11)12(7)16)15-13(17)14(18)19-3/h4-6H,1-3H3,(H,15,17)
InChIKeyITBZVWKZTXQTJM-UHFFFAOYSA-N
XLogP1.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,3-dimethyl-4-oxothiochromen-7-yl)amino]-2-oxoacetate?
The IUPAC name of methyl 2-[(2,3-dimethyl-4-oxothiochromen-7-yl)amino]-2-oxoacetate (CID 70593347) is methyl 2-[(2,3-dimethyl-4-oxothiochromen-7-yl)amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(2,3-dimethyl-4-oxothiochromen-7-yl)amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[(2,3-dimethyl-4-oxothiochromen-7-yl)amino]-2-oxoacetate is COC(=O)C(=O)Nc1ccc2c(=O)c(C)c(C)sc2c1.
What is the InChIKey of methyl 2-[(2,3-dimethyl-4-oxothiochromen-7-yl)amino]-2-oxoacetate?
The InChIKey is ITBZVWKZTXQTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-7-8(2)20-11-6-9(4-5-10(11)12(7)16)15-13(17)14(18)19-3/h4-6H,1-3H3,(H,15,17).
What are the key properties of methyl 2-[(2,3-dimethyl-4-oxothiochromen-7-yl)amino]-2-oxoacetate?
methyl 2-[(2,3-dimethyl-4-oxothiochromen-7-yl)amino]-2-oxoacetate has a molecular weight of 291.33 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,3-dimethyl-4-oxothiochromen-7-yl)amino]-2-oxoacetate is sourced from PubChem (CID 70593347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).