methyl 3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate

C18H16N2O6S2 — CID 90554156

IUPACmethyl 3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCC#Cc1ccc(N2CCOC2=O)cc1
InChIInChI=1S/C18H16N2O6S2/c1-25-17(21)16-15(8-12-27-16)28(23,24)19-9-2-3-13-4-6-14(7-5-13)20-10-11-26-18(20)22/h4-8,12,19H,9-11H2,1H3
InChIKeyPTPOCQMXCYHRGG-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.82
Rot. Bonds5

About methyl 3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate

methyl 3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate (PubChem CID 90554156) has the molecular formula C18H16N2O6S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl 3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate
PubChem CID90554156
Molecular FormulaC18H16N2O6S2
Molecular Weight420.47 g/mol
Exact Mass420.04
IUPAC Namemethyl 3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCC#Cc1ccc(N2CCOC2=O)cc1
InChIInChI=1S/C18H16N2O6S2/c1-25-17(21)16-15(8-12-27-16)28(23,24)19-9-2-3-13-4-6-14(7-5-13)20-10-11-26-18(20)22/h4-8,12,19H,9-11H2,1H3
InChIKeyPTPOCQMXCYHRGG-UHFFFAOYSA-N
XLogP1.82
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate (CID 90554156) is methyl 3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)NCC#Cc1ccc(N2CCOC2=O)cc1.
What is the InChIKey of methyl 3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate?
The InChIKey is PTPOCQMXCYHRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6S2/c1-25-17(21)16-15(8-12-27-16)28(23,24)19-9-2-3-13-4-6-14(7-5-13)20-10-11-26-18(20)22/h4-8,12,19H,9-11H2,1H3.
What are the key properties of methyl 3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate?
methyl 3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 90554156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).