[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate

C17H19NO7S2 — CID 8722413

IUPAC[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc(C)s2)cc1S(=O)(=O)N(C)OC
InChIInChI=1S/C17H19NO7S2/c1-11-5-8-15(26-11)13(19)10-25-17(20)12-6-7-14(23-3)16(9-12)27(21,22)18(2)24-4/h5-9H,10H2,1-4H3
InChIKeyHQCNDYPRCBANIN-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.29
Rot. Bonds8

About [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate

[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 8722413) has the molecular formula C17H19NO7S2 and a molecular weight of 413.47 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID8722413
Molecular FormulaC17H19NO7S2
Molecular Weight413.47 g/mol
Exact Mass413.06
IUPAC Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc(C)s2)cc1S(=O)(=O)N(C)OC
InChIInChI=1S/C17H19NO7S2/c1-11-5-8-15(26-11)13(19)10-25-17(20)12-6-7-14(23-3)16(9-12)27(21,22)18(2)24-4/h5-9H,10H2,1-4H3
InChIKeyHQCNDYPRCBANIN-UHFFFAOYSA-N
XLogP2.29
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55379181
benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722340
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8631230
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738707
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943531
2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722379
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 16512574
2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722382
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 41072188
[2-oxo-2-(propylamino)ethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973353
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8722061
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 18202847

Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate (CID 8722413) is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate is COc1ccc(C(=O)OCC(=O)c2ccc(C)s2)cc1S(=O)(=O)N(C)OC.
What is the InChIKey of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is HQCNDYPRCBANIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO7S2/c1-11-5-8-15(26-11)13(19)10-25-17(20)12-6-7-14(23-3)16(9-12)27(21,22)18(2)24-4/h5-9H,10H2,1-4H3.
What are the key properties of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 413.47 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8722413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).