methyl 3-(1-amino-1-oxopropan-2-yl)oxy-4-bromothiophene-2-carboxylate

C9H10BrNO4S — CID 67959278

IUPACmethyl 3-(1-amino-1-oxopropan-2-yl)oxy-4-bromothiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1OC(C)C(N)=O
InChIInChI=1S/C9H10BrNO4S/c1-4(8(11)12)15-6-5(10)3-16-7(6)9(13)14-2/h3-4H,1-2H3,(H2,11,12)
InChIKeyDRGNAQPCBLPRIY-UHFFFAOYSA-N
MW308.15 g/mol
LogP1.55
Rot. Bonds4

About methyl 3-(1-amino-1-oxopropan-2-yl)oxy-4-bromothiophene-2-carboxylate

methyl 3-(1-amino-1-oxopropan-2-yl)oxy-4-bromothiophene-2-carboxylate (PubChem CID 67959278) has the molecular formula C9H10BrNO4S and a molecular weight of 308.15 g/mol. Its IUPAC name is methyl 3-(1-amino-1-oxopropan-2-yl)oxy-4-bromothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-amino-1-oxopropan-2-yl)oxy-4-bromothiophene-2-carboxylate
PubChem CID67959278
Molecular FormulaC9H10BrNO4S
Molecular Weight308.15 g/mol
Exact Mass306.95
IUPAC Namemethyl 3-(1-amino-1-oxopropan-2-yl)oxy-4-bromothiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1OC(C)C(N)=O
InChIInChI=1S/C9H10BrNO4S/c1-4(8(11)12)15-6-5(10)3-16-7(6)9(13)14-2/h3-4H,1-2H3,(H2,11,12)
InChIKeyDRGNAQPCBLPRIY-UHFFFAOYSA-N
XLogP1.55
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-amino-1-oxopropan-2-yl)oxy-4-bromothiophene-2-carboxylate?
The IUPAC name of methyl 3-(1-amino-1-oxopropan-2-yl)oxy-4-bromothiophene-2-carboxylate (CID 67959278) is methyl 3-(1-amino-1-oxopropan-2-yl)oxy-4-bromothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(1-amino-1-oxopropan-2-yl)oxy-4-bromothiophene-2-carboxylate?
The canonical SMILES for methyl 3-(1-amino-1-oxopropan-2-yl)oxy-4-bromothiophene-2-carboxylate is COC(=O)c1scc(Br)c1OC(C)C(N)=O.
What is the InChIKey of methyl 3-(1-amino-1-oxopropan-2-yl)oxy-4-bromothiophene-2-carboxylate?
The InChIKey is DRGNAQPCBLPRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4S/c1-4(8(11)12)15-6-5(10)3-16-7(6)9(13)14-2/h3-4H,1-2H3,(H2,11,12).
What are the key properties of methyl 3-(1-amino-1-oxopropan-2-yl)oxy-4-bromothiophene-2-carboxylate?
methyl 3-(1-amino-1-oxopropan-2-yl)oxy-4-bromothiophene-2-carboxylate has a molecular weight of 308.15 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-amino-1-oxopropan-2-yl)oxy-4-bromothiophene-2-carboxylate is sourced from PubChem (CID 67959278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).