[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

C13H13BrN2O3S — CID 18203756

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C13H13BrN2O3S/c1-16(6-9-2-3-20-8-9)12(17)7-19-13(18)11-4-10(14)5-15-11/h2-5,8,15H,6-7H2,1H3
InChIKeyOOSWZKGNCFPLAA-UHFFFAOYSA-N
MW357.23 g/mol
LogP2.65
Rot. Bonds5

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 18203756) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID18203756
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C13H13BrN2O3S/c1-16(6-9-2-3-20-8-9)12(17)7-19-13(18)11-4-10(14)5-15-11/h2-5,8,15H,6-7H2,1H3
InChIKeyOOSWZKGNCFPLAA-UHFFFAOYSA-N
XLogP2.65
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 9344669
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 55397033
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200491
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199747
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 9231185
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201305
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203691
4-O-ethyl 2-O-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572668
methyl 4-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 75438413
2-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 61328793
ethyl 4-bromo-1H-pyrrole-2-carboxylate
CID 5324607
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2,2-diphenylacetate
CID 9229252

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 18203756) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is CN(Cc1ccsc1)C(=O)COC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is OOSWZKGNCFPLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-16(6-9-2-3-20-8-9)12(17)7-19-13(18)11-4-10(14)5-15-11/h2-5,8,15H,6-7H2,1H3.
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 357.23 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18203756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).