methyl 3-[[[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]methyl]-4-bromothiophene-2-carboxylate

C16H23BrN2O5S — CID 134608396

IUPACmethyl 3-[[[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]methyl]-4-bromothiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1CNC(CCC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C16H23BrN2O5S/c1-16(2,3)24-12(20)6-5-11(14(18)21)19-7-9-10(17)8-25-13(9)15(22)23-4/h8,11,19H,5-7H2,1-4H3,(H2,18,21)
InChIKeyLWTSIHOWQAUELH-UHFFFAOYSA-N
MW435.34 g/mol
LogP2.36
Rot. Bonds8

About methyl 3-[[[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]methyl]-4-bromothiophene-2-carboxylate

methyl 3-[[[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]methyl]-4-bromothiophene-2-carboxylate (PubChem CID 134608396) has the molecular formula C16H23BrN2O5S and a molecular weight of 435.34 g/mol. Its IUPAC name is methyl 3-[[[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]methyl]-4-bromothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]methyl]-4-bromothiophene-2-carboxylate
PubChem CID134608396
Molecular FormulaC16H23BrN2O5S
Molecular Weight435.34 g/mol
Exact Mass434.05
IUPAC Namemethyl 3-[[[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]methyl]-4-bromothiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1CNC(CCC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C16H23BrN2O5S/c1-16(2,3)24-12(20)6-5-11(14(18)21)19-7-9-10(17)8-25-13(9)15(22)23-4/h8,11,19H,5-7H2,1-4H3,(H2,18,21)
InChIKeyLWTSIHOWQAUELH-UHFFFAOYSA-N
XLogP2.36
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]methyl]-4-bromothiophene-2-carboxylate?
The IUPAC name of methyl 3-[[[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]methyl]-4-bromothiophene-2-carboxylate (CID 134608396) is methyl 3-[[[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]methyl]-4-bromothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]methyl]-4-bromothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]methyl]-4-bromothiophene-2-carboxylate is COC(=O)c1scc(Br)c1CNC(CCC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of methyl 3-[[[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]methyl]-4-bromothiophene-2-carboxylate?
The InChIKey is LWTSIHOWQAUELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O5S/c1-16(2,3)24-12(20)6-5-11(14(18)21)19-7-9-10(17)8-25-13(9)15(22)23-4/h8,11,19H,5-7H2,1-4H3,(H2,18,21).
What are the key properties of methyl 3-[[[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]methyl]-4-bromothiophene-2-carboxylate?
methyl 3-[[[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]methyl]-4-bromothiophene-2-carboxylate has a molecular weight of 435.34 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]methyl]-4-bromothiophene-2-carboxylate is sourced from PubChem (CID 134608396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).