ethyl 2-[[3-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl-methylamino]-2-oxoacetate

C25H34N2O7S2 — CID 68949833

IUPACethyl 2-[[3-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl-methylamino]-2-oxoacetate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(C)C(=O)C(=O)OCC)c1
InChIInChI=1S/C25H34N2O7S2/c1-6-8-12-34-25(30)26-36(31,32)24-21(15-20(35-24)13-17(3)4)19-11-9-10-18(14-19)16-27(5)22(28)23(29)33-7-2/h9-11,14-15,17H,6-8,12-13,16H2,1-5H3,(H,26,30)
InChIKeyZRJXMNXKAQHUFR-UHFFFAOYSA-N
MW538.69 g/mol
LogP4.35
Rot. Bonds11

About ethyl 2-[[3-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl-methylamino]-2-oxoacetate

ethyl 2-[[3-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl-methylamino]-2-oxoacetate (PubChem CID 68949833) has the molecular formula C25H34N2O7S2 and a molecular weight of 538.69 g/mol. Its IUPAC name is ethyl 2-[[3-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl-methylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[3-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl-methylamino]-2-oxoacetate
PubChem CID68949833
Molecular FormulaC25H34N2O7S2
Molecular Weight538.69 g/mol
Exact Mass538.18
IUPAC Nameethyl 2-[[3-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl-methylamino]-2-oxoacetate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(C)C(=O)C(=O)OCC)c1
InChIInChI=1S/C25H34N2O7S2/c1-6-8-12-34-25(30)26-36(31,32)24-21(15-20(35-24)13-17(3)4)19-11-9-10-18(14-19)16-27(5)22(28)23(29)33-7-2/h9-11,14-15,17H,6-8,12-13,16H2,1-5H3,(H,26,30)
InChIKeyZRJXMNXKAQHUFR-UHFFFAOYSA-N
XLogP4.35
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl-methylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[3-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl-methylamino]-2-oxoacetate (CID 68949833) is ethyl 2-[[3-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl-methylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[3-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl-methylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[3-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl-methylamino]-2-oxoacetate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(C)C(=O)C(=O)OCC)c1.
What is the InChIKey of ethyl 2-[[3-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl-methylamino]-2-oxoacetate?
The InChIKey is ZRJXMNXKAQHUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O7S2/c1-6-8-12-34-25(30)26-36(31,32)24-21(15-20(35-24)13-17(3)4)19-11-9-10-18(14-19)16-27(5)22(28)23(29)33-7-2/h9-11,14-15,17H,6-8,12-13,16H2,1-5H3,(H,26,30).
What are the key properties of ethyl 2-[[3-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl-methylamino]-2-oxoacetate?
ethyl 2-[[3-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl-methylamino]-2-oxoacetate has a molecular weight of 538.69 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl-methylamino]-2-oxoacetate is sourced from PubChem (CID 68949833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).