[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate

C15H11BrN2O4S — CID 8875978

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1Br
InChIInChI=1S/C15H11BrN2O4S/c1-21-12-3-2-9(6-11(12)16)15(20)22-8-13(19)18-14-10(7-17)4-5-23-14/h2-6H,8H2,1H3,(H,18,19)
InChIKeyGUJYRMRYTIIEPH-UHFFFAOYSA-N
MW395.23 g/mol
LogP3.19
Rot. Bonds5

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate (PubChem CID 8875978) has the molecular formula C15H11BrN2O4S and a molecular weight of 395.23 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
PubChem CID8875978
Molecular FormulaC15H11BrN2O4S
Molecular Weight395.23 g/mol
Exact Mass393.96
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1Br
InChIInChI=1S/C15H11BrN2O4S/c1-21-12-3-2-9(6-11(12)16)15(20)22-8-13(19)18-14-10(7-17)4-5-23-14/h2-6H,8H2,1H3,(H,18,19)
InChIKeyGUJYRMRYTIIEPH-UHFFFAOYSA-N
XLogP3.19
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate 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

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125784
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596720
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 16524911
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968819
2-(2-bromo-4-chlorophenoxy)-N-(3-cyanothiophen-2-yl)acetamide
CID 2117847
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 3318433
N-(3-cyanothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 16911918
[2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647754
N-(3-cyanothiophen-2-yl)-3,4-dimethoxybenzamide
CID 7164206
methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate
CID 30122780
N-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 27271462
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875986

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate (CID 8875978) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1Br.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The InChIKey is GUJYRMRYTIIEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O4S/c1-21-12-3-2-9(6-11(12)16)15(20)22-8-13(19)18-14-10(7-17)4-5-23-14/h2-6H,8H2,1H3,(H,18,19).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate has a molecular weight of 395.23 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 8875978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).