ethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-5-bromo-4-methylthiophene-3-carboxylate

C13H14BrN3O4S2 — CID 11957102

IUPACethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-5-bromo-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc(Br)c1C
InChIInChI=1S/C13H14BrN3O4S2/c1-3-21-12(20)8-5(2)9(14)23-11(8)16-7(18)4-6-10(19)17-13(15)22-6/h6H,3-4H2,1-2H3,(H,16,18)(H2,15,17,19)
InChIKeyPGANPXIBGNBLGW-UHFFFAOYSA-N
MW420.31 g/mol
LogP2.28
Rot. Bonds5

About ethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-5-bromo-4-methylthiophene-3-carboxylate

ethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-5-bromo-4-methylthiophene-3-carboxylate (PubChem CID 11957102) has the molecular formula C13H14BrN3O4S2 and a molecular weight of 420.31 g/mol. Its IUPAC name is ethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-5-bromo-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-5-bromo-4-methylthiophene-3-carboxylate
PubChem CID11957102
Molecular FormulaC13H14BrN3O4S2
Molecular Weight420.31 g/mol
Exact Mass418.96
IUPAC Nameethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-5-bromo-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc(Br)c1C
InChIInChI=1S/C13H14BrN3O4S2/c1-3-21-12(20)8-5(2)9(14)23-11(8)16-7(18)4-6-10(19)17-13(15)22-6/h6H,3-4H2,1-2H3,(H,16,18)(H2,15,17,19)
InChIKeyPGANPXIBGNBLGW-UHFFFAOYSA-N
XLogP2.28
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-5-bromo-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 11962894
ethyl 2-[(2-cyclobutylacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 103714168
ethyl 2-[[2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3742488
ethyl 2-[[2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1383514
ethyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 652693
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
2-[(5S)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-(2-chlorophenyl)acetamide
CID 7158134
ethyl 5-bromo-4-[(cyclopentylamino)methyl]-2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate
CID 140511260
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate
CID 87894756
N-(3-acetylphenyl)-2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetamide
CID 11963472
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5070990

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-5-bromo-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-5-bromo-4-methylthiophene-3-carboxylate (CID 11957102) is ethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-5-bromo-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-5-bromo-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-5-bromo-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc(Br)c1C.
What is the InChIKey of ethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-5-bromo-4-methylthiophene-3-carboxylate?
The InChIKey is PGANPXIBGNBLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O4S2/c1-3-21-12(20)8-5(2)9(14)23-11(8)16-7(18)4-6-10(19)17-13(15)22-6/h6H,3-4H2,1-2H3,(H,16,18)(H2,15,17,19).
What are the key properties of ethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-5-bromo-4-methylthiophene-3-carboxylate?
ethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-5-bromo-4-methylthiophene-3-carboxylate has a molecular weight of 420.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]amino]-5-bromo-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 11957102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).