ethyl 4-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

C20H20N4O3S2 — CID 1044857

IUPACethyl 4-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1cccs1
InChIInChI=1S/C20H20N4O3S2/c1-3-11-24-18(16-6-5-12-28-16)22-23-20(24)29-13-17(25)21-15-9-7-14(8-10-15)19(26)27-4-2/h3,5-10,12H,1,4,11,13H2,2H3,(H,21,25)
InChIKeySHGUFXGHVBJHTO-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.10
Rot. Bonds9

About ethyl 4-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 1044857) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID1044857
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Nameethyl 4-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1cccs1
InChIInChI=1S/C20H20N4O3S2/c1-3-11-24-18(16-6-5-12-28-16)22-23-20(24)29-13-17(25)21-15-9-7-14(8-10-15)19(26)27-4-2/h3,5-10,12H,1,4,11,13H2,2H3,(H,21,25)
InChIKeySHGUFXGHVBJHTO-UHFFFAOYSA-N
XLogP4.10
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate 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

ME 4-((((4-Ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)acetyl)amino)benzoate
CID 663094
ethyl 4-({[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 1140116
4-[[2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 1299194
4-[2-(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 646407
4-[[2-[[4-(4-Methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 666008
ethyl 4-[({[4-(prop-2-en-1-yl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 667390
4-{[({5-[(benzylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoic acid
CID 1288043
ethyl 4-{[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoate
CID 2064344
ethyl 4-({[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 2201536
4-({[(4-allyl-5-{[(2-thienylcarbonyl)amino]methyl}-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoic acid
CID 2212622
Ethyl 5-acetyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2618363
Methyl 4-[[2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 16073050

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 1044857) is ethyl 4-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1cccs1.
What is the InChIKey of ethyl 4-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is SHGUFXGHVBJHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-3-11-24-18(16-6-5-12-28-16)22-23-20(24)29-13-17(25)21-15-9-7-14(8-10-15)19(26)27-4-2/h3,5-10,12H,1,4,11,13H2,2H3,(H,21,25).
What are the key properties of ethyl 4-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 428.54 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1044857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).