[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

C15H15BrN2O5S — CID 18128411

IUPAC[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)c2cc(Br)c[nH]2)cc1C
InChIInChI=1S/C15H15BrN2O5S/c1-3-22-15(21)13-8(2)4-12(24-13)18-11(19)7-23-14(20)10-5-9(16)6-17-10/h4-6,17H,3,7H2,1-2H3,(H,18,19)
InChIKeyMAHBSYPMPRNVKL-UHFFFAOYSA-N
MW415.27 g/mol
LogP3.12
Rot. Bonds6

About [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 18128411) has the molecular formula C15H15BrN2O5S and a molecular weight of 415.27 g/mol. Its IUPAC name is [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID18128411
Molecular FormulaC15H15BrN2O5S
Molecular Weight415.27 g/mol
Exact Mass413.99
IUPAC Name[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)c2cc(Br)c[nH]2)cc1C
InChIInChI=1S/C15H15BrN2O5S/c1-3-22-15(21)13-8(2)4-12(24-13)18-11(19)7-23-14(20)10-5-9(16)6-17-10/h4-6,17H,3,7H2,1-2H3,(H,18,19)
InChIKeyMAHBSYPMPRNVKL-UHFFFAOYSA-N
XLogP3.12
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 43406975
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 5-[(2-ethoxyacetyl)amino]-3-methylthiophene-2-carboxylate
CID 43422858
ethyl 4-bromo-1H-pyrrole-2-carboxylate
CID 5324607
ethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 7942305
ethyl 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 8582351
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate
CID 43423510
ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate
CID 43403931
ethyl 3-methyl-5-[[2-[3-(tetrazol-1-yl)thiophene-2-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55704881
ethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55465194
[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 36684369

Frequently Asked Questions

What is the IUPAC name of [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 18128411) is [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is CCOC(=O)c1sc(NC(=O)COC(=O)c2cc(Br)c[nH]2)cc1C.
What is the InChIKey of [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is MAHBSYPMPRNVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O5S/c1-3-22-15(21)13-8(2)4-12(24-13)18-11(19)7-23-14(20)10-5-9(16)6-17-10/h4-6,17H,3,7H2,1-2H3,(H,18,19).
What are the key properties of [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 415.27 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18128411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).