ethyl 2-[[2-(4-bromo-2-methoxybenzoyl)oxyacetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

C19H19BrN2O7S — CID 167807859

IUPACethyl 2-[[2-(4-bromo-2-methoxybenzoyl)oxyacetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Br)cc2OC)sc(C(N)=O)c1C
InChIInChI=1S/C19H19BrN2O7S/c1-4-28-19(26)14-9(2)15(16(21)24)30-17(14)22-13(23)8-29-18(25)11-6-5-10(20)7-12(11)27-3/h5-7H,4,8H2,1-3H3,(H2,21,24)(H,22,23)
InChIKeyYEBWJBOZSODAGJ-UHFFFAOYSA-N
MW499.34 g/mol
LogP2.90
Rot. Bonds8

About ethyl 2-[[2-(4-bromo-2-methoxybenzoyl)oxyacetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

ethyl 2-[[2-(4-bromo-2-methoxybenzoyl)oxyacetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 167807859) has the molecular formula C19H19BrN2O7S and a molecular weight of 499.34 g/mol. Its IUPAC name is ethyl 2-[[2-(4-bromo-2-methoxybenzoyl)oxyacetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-bromo-2-methoxybenzoyl)oxyacetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID167807859
Molecular FormulaC19H19BrN2O7S
Molecular Weight499.34 g/mol
Exact Mass498.01
IUPAC Nameethyl 2-[[2-(4-bromo-2-methoxybenzoyl)oxyacetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Br)cc2OC)sc(C(N)=O)c1C
InChIInChI=1S/C19H19BrN2O7S/c1-4-28-19(26)14-9(2)15(16(21)24)30-17(14)22-13(23)8-29-18(25)11-6-5-10(20)7-12(11)27-3/h5-7H,4,8H2,1-3H3,(H2,21,24)(H,22,23)
InChIKeyYEBWJBOZSODAGJ-UHFFFAOYSA-N
XLogP2.90
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.34
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-(4-bromo-2-methoxybenzoyl)oxyacetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-carbamoyl-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2118287
ethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2504635
ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 1221975
diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2629623
diethyl 5-[[2-(4-methoxycarbonylbenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16506471
diethyl 5-[(2,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5052468
ethyl 5-carbamoyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1000827
dimethyl 5-[[2-(5-chloro-2-methoxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2614722
ethyl 5-carbamoyl-2-[[2-[2-(3-fluorophenyl)propanoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 166217152
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
diethyl 5-[[2-(5-bromopyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2680713
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-bromo-2-methoxybenzoyl)oxyacetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-bromo-2-methoxybenzoyl)oxyacetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 167807859) is ethyl 2-[[2-(4-bromo-2-methoxybenzoyl)oxyacetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-bromo-2-methoxybenzoyl)oxyacetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-bromo-2-methoxybenzoyl)oxyacetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Br)cc2OC)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 2-[[2-(4-bromo-2-methoxybenzoyl)oxyacetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is YEBWJBOZSODAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O7S/c1-4-28-19(26)14-9(2)15(16(21)24)30-17(14)22-13(23)8-29-18(25)11-6-5-10(20)7-12(11)27-3/h5-7H,4,8H2,1-3H3,(H2,21,24)(H,22,23).
What are the key properties of ethyl 2-[[2-(4-bromo-2-methoxybenzoyl)oxyacetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
ethyl 2-[[2-(4-bromo-2-methoxybenzoyl)oxyacetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 499.34 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-bromo-2-methoxybenzoyl)oxyacetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 167807859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).