ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

C23H17ClN4O3S3 — CID 2383609

IUPACethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C23H17ClN4O3S3/c1-2-31-21(30)19-15(13-7-9-14(24)10-8-13)11-32-20(19)25-18(29)12-33-22-26-27-23-28(22)16-5-3-4-6-17(16)34-23/h3-11H,2,12H2,1H3,(H,25,29)
InChIKeyDPYKIJAOTNXDIJ-UHFFFAOYSA-N
MW529.07 g/mol
LogP6.23
Rot. Bonds7

About ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 2383609) has the molecular formula C23H17ClN4O3S3 and a molecular weight of 529.07 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID2383609
Molecular FormulaC23H17ClN4O3S3
Molecular Weight529.07 g/mol
Exact Mass528.02
IUPAC Nameethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C23H17ClN4O3S3/c1-2-31-21(30)19-15(13-7-9-14(24)10-8-13)11-32-20(19)25-18(29)12-33-22-26-27-23-28(22)16-5-3-4-6-17(16)34-23/h3-11H,2,12H2,1H3,(H,25,29)
InChIKeyDPYKIJAOTNXDIJ-UHFFFAOYSA-N
XLogP6.23
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.07
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-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 4-(4-chlorophenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2241351
ethyl 2-[[2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2241365
ethyl 4-(4-chlorophenyl)-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2132558
ethyl 4-(4-methylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2241354
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
ethyl 4-phenyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 1181757
ethyl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19644179
ethyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 23407431
ethyl 2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19731607
ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19729397
ethyl 2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19642444
ethyl 2-[[2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19729039

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 2383609) is ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1nnc2sc3ccccc3n12.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is DPYKIJAOTNXDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O3S3/c1-2-31-21(30)19-15(13-7-9-14(24)10-8-13)11-32-20(19)25-18(29)12-33-22-26-27-23-28(22)16-5-3-4-6-17(16)34-23/h3-11H,2,12H2,1H3,(H,25,29).
What are the key properties of ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 529.07 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2383609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).