ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-bromo-4-phenylthiophene-3-carboxylate

C17H16BrN5O3S2 — CID 2099547

IUPACethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-bromo-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc(Br)c1-c1ccccc1
InChIInChI=1S/C17H16BrN5O3S2/c1-2-26-15(25)12-11(9-6-4-3-5-7-9)13(18)28-14(12)20-10(24)8-27-17-21-16(19)22-23-17/h3-7H,2,8H2,1H3,(H,20,24)(H3,19,21,22,23)
InChIKeyKUTVBMWCPNYAQV-UHFFFAOYSA-N
MW482.39 g/mol
LogP3.79
Rot. Bonds7

About ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-bromo-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-bromo-4-phenylthiophene-3-carboxylate (PubChem CID 2099547) has the molecular formula C17H16BrN5O3S2 and a molecular weight of 482.39 g/mol. Its IUPAC name is ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-bromo-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-bromo-4-phenylthiophene-3-carboxylate
PubChem CID2099547
Molecular FormulaC17H16BrN5O3S2
Molecular Weight482.39 g/mol
Exact Mass480.99
IUPAC Nameethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-bromo-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc(Br)c1-c1ccccc1
InChIInChI=1S/C17H16BrN5O3S2/c1-2-26-15(25)12-11(9-6-4-3-5-7-9)13(18)28-14(12)20-10(24)8-27-17-21-16(19)22-23-17/h3-7H,2,8H2,1H3,(H,20,24)(H3,19,21,22,23)
InChIKeyKUTVBMWCPNYAQV-UHFFFAOYSA-N
XLogP3.79
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-bromo-4-phenylthiophene-3-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 2-({[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2438268
Ethyl 5-methyl-4-(4-methylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630150
Ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2630279
propan-2-yl 2-({[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2099730
2-[[1-oxo-2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino]-4-thiophen-2-yl-3-thiophenecarboxylic acid ethyl ester
CID 2214399
Ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2630181
Ethyl 4-(2,4-dimethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630238
Ethyl 2-[2-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-5-phenylthiophene-3-carboxylate
CID 2997773
ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 2998932
ethyl 2-(2-((5-amino-1H-1,2,4-triazol-3-yl)thio)acetamido)-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2200086
ethyl 2-(2-((5-amino-1H-1,2,4-triazol-3-yl)thio)acetamido)-4,5-dimethylthiophene-3-carboxylate
CID 1589744
ethyl 2-(2-((5-amino-1H-1,2,4-triazol-3-yl)thio)acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2200727

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-bromo-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-bromo-4-phenylthiophene-3-carboxylate (CID 2099547) is ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-bromo-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-bromo-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-bromo-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc(Br)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-bromo-4-phenylthiophene-3-carboxylate?
The InChIKey is KUTVBMWCPNYAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O3S2/c1-2-26-15(25)12-11(9-6-4-3-5-7-9)13(18)28-14(12)20-10(24)8-27-17-21-16(19)22-23-17/h3-7H,2,8H2,1H3,(H,20,24)(H3,19,21,22,23).
What are the key properties of ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-bromo-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-bromo-4-phenylthiophene-3-carboxylate has a molecular weight of 482.39 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-bromo-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2099547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).