[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate

C15H12BrN5O3S — CID 46428269

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2sccc2-n2cnnn2)ccc1Br
InChIInChI=1S/C15H12BrN5O3S/c1-9-6-10(2-3-11(9)16)18-13(22)7-24-15(23)14-12(4-5-25-14)21-8-17-19-20-21/h2-6,8H,7H2,1H3,(H,18,22)
InChIKeyJLJLSABOLBRXBM-UHFFFAOYSA-N
MW422.26 g/mol
LogP2.59
Rot. Bonds5

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate (PubChem CID 46428269) has the molecular formula C15H12BrN5O3S and a molecular weight of 422.26 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
PubChem CID46428269
Molecular FormulaC15H12BrN5O3S
Molecular Weight422.26 g/mol
Exact Mass420.98
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2sccc2-n2cnnn2)ccc1Br
InChIInChI=1S/C15H12BrN5O3S/c1-9-6-10(2-3-11(9)16)18-13(22)7-24-15(23)14-12(4-5-25-14)21-8-17-19-20-21/h2-6,8H,7H2,1H3,(H,18,22)
InChIKeyJLJLSABOLBRXBM-UHFFFAOYSA-N
XLogP2.59
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 154860819
ethyl 3-methyl-5-[[2-[3-(tetrazol-1-yl)thiophene-2-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55704881
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2430405
ethyl 5-ethyl-2-[[2-[3-(tetrazol-1-yl)thiophene-2-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 55704821
N-(4-bromo-3-methylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 2709037
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 55705057
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428060
[2-(2,3-dichloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 55644744
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428081
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 55704699
phenacyl 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428094
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 55704915

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate (CID 46428269) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate is Cc1cc(NC(=O)COC(=O)c2sccc2-n2cnnn2)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The InChIKey is JLJLSABOLBRXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5O3S/c1-9-6-10(2-3-11(9)16)18-13(22)7-24-15(23)14-12(4-5-25-14)21-8-17-19-20-21/h2-6,8H,7H2,1H3,(H,18,22).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate has a molecular weight of 422.26 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 46428269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).