methyl 4-[(2-amino-1-cyclopropylethyl)-methylsulfamoyl]-5-bromothiophene-2-carboxylate

C12H17BrN2O4S2 — CID 116652174

IUPACmethyl 4-[(2-amino-1-cyclopropylethyl)-methylsulfamoyl]-5-bromothiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)C(CN)C2CC2)c(Br)s1
InChIInChI=1S/C12H17BrN2O4S2/c1-15(8(6-14)7-3-4-7)21(17,18)10-5-9(12(16)19-2)20-11(10)13/h5,7-8H,3-4,6,14H2,1-2H3
InChIKeyOHSSKQOBTJHXQB-UHFFFAOYSA-N
MW397.32 g/mol
LogP1.65
Rot. Bonds6

About methyl 4-[(2-amino-1-cyclopropylethyl)-methylsulfamoyl]-5-bromothiophene-2-carboxylate

methyl 4-[(2-amino-1-cyclopropylethyl)-methylsulfamoyl]-5-bromothiophene-2-carboxylate (PubChem CID 116652174) has the molecular formula C12H17BrN2O4S2 and a molecular weight of 397.32 g/mol. Its IUPAC name is methyl 4-[(2-amino-1-cyclopropylethyl)-methylsulfamoyl]-5-bromothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-1-cyclopropylethyl)-methylsulfamoyl]-5-bromothiophene-2-carboxylate
PubChem CID116652174
Molecular FormulaC12H17BrN2O4S2
Molecular Weight397.32 g/mol
Exact Mass395.98
IUPAC Namemethyl 4-[(2-amino-1-cyclopropylethyl)-methylsulfamoyl]-5-bromothiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)C(CN)C2CC2)c(Br)s1
InChIInChI=1S/C12H17BrN2O4S2/c1-15(8(6-14)7-3-4-7)21(17,18)10-5-9(12(16)19-2)20-11(10)13/h5,7-8H,3-4,6,14H2,1-2H3
InChIKeyOHSSKQOBTJHXQB-UHFFFAOYSA-N
XLogP1.65
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-1-cyclopropylethyl)-methylsulfamoyl]-5-bromothiophene-2-carboxylate?
The IUPAC name of methyl 4-[(2-amino-1-cyclopropylethyl)-methylsulfamoyl]-5-bromothiophene-2-carboxylate (CID 116652174) is methyl 4-[(2-amino-1-cyclopropylethyl)-methylsulfamoyl]-5-bromothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[(2-amino-1-cyclopropylethyl)-methylsulfamoyl]-5-bromothiophene-2-carboxylate?
The canonical SMILES for methyl 4-[(2-amino-1-cyclopropylethyl)-methylsulfamoyl]-5-bromothiophene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N(C)C(CN)C2CC2)c(Br)s1.
What is the InChIKey of methyl 4-[(2-amino-1-cyclopropylethyl)-methylsulfamoyl]-5-bromothiophene-2-carboxylate?
The InChIKey is OHSSKQOBTJHXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S2/c1-15(8(6-14)7-3-4-7)21(17,18)10-5-9(12(16)19-2)20-11(10)13/h5,7-8H,3-4,6,14H2,1-2H3.
What are the key properties of methyl 4-[(2-amino-1-cyclopropylethyl)-methylsulfamoyl]-5-bromothiophene-2-carboxylate?
methyl 4-[(2-amino-1-cyclopropylethyl)-methylsulfamoyl]-5-bromothiophene-2-carboxylate has a molecular weight of 397.32 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-1-cyclopropylethyl)-methylsulfamoyl]-5-bromothiophene-2-carboxylate is sourced from PubChem (CID 116652174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).