methyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]thiophene-2-carboxylate

C16H24N2O6S — CID 57336839

IUPACmethyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C16H24N2O6S/c1-15(2,3)23-13(20)17-18(14(21)24-16(4,5)6)11-9-8-10(25-11)12(19)22-7/h8-9H,1-7H3,(H,17,20)
InChIKeyGVMTXMXXUKVCOZ-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.72
Rot. Bonds2

About methyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]thiophene-2-carboxylate

methyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]thiophene-2-carboxylate (PubChem CID 57336839) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is methyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]thiophene-2-carboxylate
PubChem CID57336839
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Namemethyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C16H24N2O6S/c1-15(2,3)23-13(20)17-18(14(21)24-16(4,5)6)11-9-8-10(25-11)12(19)22-7/h8-9H,1-7H3,(H,17,20)
InChIKeyGVMTXMXXUKVCOZ-UHFFFAOYSA-N
XLogP3.72
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]thiophene-2-carboxylate (CID 57336839) is methyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]thiophene-2-carboxylate is COC(=O)c1ccc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)s1.
What is the InChIKey of methyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]thiophene-2-carboxylate?
The InChIKey is GVMTXMXXUKVCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-15(2,3)23-13(20)17-18(14(21)24-16(4,5)6)11-9-8-10(25-11)12(19)22-7/h8-9H,1-7H3,(H,17,20).
What are the key properties of methyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]thiophene-2-carboxylate?
methyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]thiophene-2-carboxylate has a molecular weight of 372.44 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]thiophene-2-carboxylate is sourced from PubChem (CID 57336839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).