ethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate

C13H13BrN2O3S — CID 43406975

IUPACethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(Br)c[nH]2)cc1C
InChIInChI=1S/C13H13BrN2O3S/c1-3-19-13(18)11-7(2)4-10(20-11)16-12(17)9-5-8(14)6-15-9/h4-6,15H,3H2,1-2H3,(H,16,17)
InChIKeyJYCYNXHFUJNYRH-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.58
Rot. Bonds4

About ethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate

ethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 43406975) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is ethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID43406975
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Nameethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(Br)c[nH]2)cc1C
InChIInChI=1S/C13H13BrN2O3S/c1-3-19-13(18)11-7(2)4-10(20-11)16-12(17)9-5-8(14)6-15-9/h4-6,15H,3H2,1-2H3,(H,16,17)
InChIKeyJYCYNXHFUJNYRH-UHFFFAOYSA-N
XLogP3.58
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18128411
ethyl 4-bromo-1H-pyrrole-2-carboxylate
CID 5324607
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 3-methyl-5-[(4-methylthiadiazole-5-carbonyl)amino]thiophene-2-carboxylate
CID 43406418
ethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 2353845
ethyl 5-[(2-bromo-5-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 51217328
ethyl 5-[(2-bromo-5-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 51146239
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 5-[(5-chlorofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 43406103
ethyl 3-methyl-5-(thiophene-3-carbonylamino)thiophene-2-carboxylate
CID 43406104
ethyl 5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 55600880
ethyl 5-[(2-ethoxyacetyl)amino]-3-methylthiophene-2-carboxylate
CID 43422858

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate (CID 43406975) is ethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2cc(Br)c[nH]2)cc1C.
What is the InChIKey of ethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is JYCYNXHFUJNYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-3-19-13(18)11-7(2)4-10(20-11)16-12(17)9-5-8(14)6-15-9/h4-6,15H,3H2,1-2H3,(H,16,17).
What are the key properties of ethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 357.23 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 43406975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).