ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate

C16H13BrN2O4S — CID 7783507

IUPACethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O4S/c1-2-22-16(21)13-12(11(7-18)14(19)24-13)8-23-15(20)9-3-5-10(17)6-4-9/h3-6H,2,8,19H2,1H3
InChIKeyJXQOSARXIPSKHJ-UHFFFAOYSA-N
MW409.26 g/mol
LogP3.50
Rot. Bonds5

About ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate

ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate (PubChem CID 7783507) has the molecular formula C16H13BrN2O4S and a molecular weight of 409.26 g/mol. Its IUPAC name is ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
PubChem CID7783507
Molecular FormulaC16H13BrN2O4S
Molecular Weight409.26 g/mol
Exact Mass407.98
IUPAC Nameethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O4S/c1-2-22-16(21)13-12(11(7-18)14(19)24-13)8-23-15(20)9-3-5-10(17)6-4-9/h3-6H,2,8,19H2,1H3
InChIKeyJXQOSARXIPSKHJ-UHFFFAOYSA-N
XLogP3.50
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-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

ethyl 5-amino-4-cyano-3-[(3,5-difluorobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 2570653
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841768
ethyl 5-amino-4-cyano-3-[(3-methyl-4-nitrobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7759683
ethyl 5-amino-3-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-4-cyanothiophene-2-carboxylate
CID 38954007
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 42979572
ethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate
CID 2112443
ethyl 5-amino-4-cyano-3-[(2-nitrobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7864511
ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7853030
diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7777008
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825547
ethyl 5-amino-4-cyano-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]thiophene-2-carboxylate
CID 7779122

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate (CID 7783507) is ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate?
The InChIKey is JXQOSARXIPSKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4S/c1-2-22-16(21)13-12(11(7-18)14(19)24-13)8-23-15(20)9-3-5-10(17)6-4-9/h3-6H,2,8,19H2,1H3.
What are the key properties of ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate?
ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate has a molecular weight of 409.26 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate is sourced from PubChem (CID 7783507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).