[2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate

C20H17BrN2O6S — CID 55394612

IUPAC[2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc(C)no2)sc(Br)c1-c1ccccc1
InChIInChI=1S/C20H17BrN2O6S/c1-3-27-20(26)16-15(12-7-5-4-6-8-12)17(21)30-18(16)22-14(24)10-28-19(25)13-9-11(2)23-29-13/h4-9H,3,10H2,1-2H3,(H,22,24)
InChIKeyHHNUGEJWLUSCAX-UHFFFAOYSA-N
MW493.34 g/mol
LogP4.45
Rot. Bonds7

About [2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate

[2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate (PubChem CID 55394612) has the molecular formula C20H17BrN2O6S and a molecular weight of 493.34 g/mol. Its IUPAC name is [2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
PubChem CID55394612
Molecular FormulaC20H17BrN2O6S
Molecular Weight493.34 g/mol
Exact Mass492.00
IUPAC Name[2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc(C)no2)sc(Br)c1-c1ccccc1
InChIInChI=1S/C20H17BrN2O6S/c1-3-27-20(26)16-15(12-7-5-4-6-8-12)17(21)30-18(16)22-14(24)10-28-19(25)13-9-11(2)23-29-13/h4-9H,3,10H2,1-2H3,(H,22,24)
InChIKeyHHNUGEJWLUSCAX-UHFFFAOYSA-N
XLogP4.45
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.34
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate with MolForge

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Related Compounds

[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737633
[2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 3906298
ethyl 5-bromo-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2532050
ethyl 5-bromo-2-[[2-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2409187
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737586
diethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylthiophene-2,4-dicarboxylate
CID 126119034
ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2829818
[2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524519
ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate
CID 833795
ethyl 5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19687000
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028

Frequently Asked Questions

What is the IUPAC name of [2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The IUPAC name of [2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate (CID 55394612) is [2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The canonical SMILES for [2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cc(C)no2)sc(Br)c1-c1ccccc1.
What is the InChIKey of [2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The InChIKey is HHNUGEJWLUSCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O6S/c1-3-27-20(26)16-15(12-7-5-4-6-8-12)17(21)30-18(16)22-14(24)10-28-19(25)13-9-11(2)23-29-13/h4-9H,3,10H2,1-2H3,(H,22,24).
What are the key properties of [2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
[2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate has a molecular weight of 493.34 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-bromo-3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 55394612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).