ethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxybutyl]thiophene-2-carboxylate

C17H27NO7S2 — CID 71435698

IUPACethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxybutyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(CCC(CNC(=O)OC(C)(C)C)OS(C)(=O)=O)s1
InChIInChI=1S/C17H27NO7S2/c1-6-23-15(19)14-10-9-13(26-14)8-7-12(25-27(5,21)22)11-18-16(20)24-17(2,3)4/h9-10,12H,6-8,11H2,1-5H3,(H,18,20)
InChIKeyVZCRSHNATWOQCP-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.73
Rot. Bonds9

About ethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxybutyl]thiophene-2-carboxylate

ethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxybutyl]thiophene-2-carboxylate (PubChem CID 71435698) has the molecular formula C17H27NO7S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxybutyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxybutyl]thiophene-2-carboxylate
PubChem CID71435698
Molecular FormulaC17H27NO7S2
Molecular Weight421.54 g/mol
Exact Mass421.12
IUPAC Nameethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxybutyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(CCC(CNC(=O)OC(C)(C)C)OS(C)(=O)=O)s1
InChIInChI=1S/C17H27NO7S2/c1-6-23-15(19)14-10-9-13(26-14)8-7-12(25-27(5,21)22)11-18-16(20)24-17(2,3)4/h9-10,12H,6-8,11H2,1-5H3,(H,18,20)
InChIKeyVZCRSHNATWOQCP-UHFFFAOYSA-N
XLogP2.73
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-methylthiophene-2-carboxylate
CID 10498557
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 167171352
tert-butyl 5-(3-methylsulfonyloxypropyl)thiophene-2-carboxylate
CID 10041695
ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate
CID 67485049
tert-butyl 5-(2-aminoethyl)thiophene-2-carboxylate;hydrochloride
CID 67398215
[(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate
CID 87919430
ethyl 5-(8-hydroxyoctyl)thiophene-2-carboxylate
CID 67485458
tert-butyl N-[4-(5-methylthiophen-2-yl)butan-2-yl]carbamate
CID 83980493
ethyl 2-(4-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91100750
tert-butyl 5-(3-oxopropyl)thiophene-2-carboxylate
CID 54099193
1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
CID 121265087
ethyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]sulfamoyl]benzoate
CID 8500965

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxybutyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxybutyl]thiophene-2-carboxylate (CID 71435698) is ethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxybutyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxybutyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxybutyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(CCC(CNC(=O)OC(C)(C)C)OS(C)(=O)=O)s1.
What is the InChIKey of ethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxybutyl]thiophene-2-carboxylate?
The InChIKey is VZCRSHNATWOQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO7S2/c1-6-23-15(19)14-10-9-13(26-14)8-7-12(25-27(5,21)22)11-18-16(20)24-17(2,3)4/h9-10,12H,6-8,11H2,1-5H3,(H,18,20).
What are the key properties of ethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxybutyl]thiophene-2-carboxylate?
ethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxybutyl]thiophene-2-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxybutyl]thiophene-2-carboxylate is sourced from PubChem (CID 71435698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).