ethyl 4-chloro-3-[[2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C24H23ClN4O5S — CID 4237847

IUPACethyl 4-chloro-3-[[2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3cc4cccc(OC)c4o3)n2CC)c1
InChIInChI=1S/C24H23ClN4O5S/c1-4-29-22(19-12-14-7-6-8-18(32-3)21(14)34-19)27-28-24(29)35-13-20(30)26-17-11-15(9-10-16(17)25)23(31)33-5-2/h6-12H,4-5,13H2,1-3H3,(H,26,30)
InChIKeyYUEOSCBJPYIHDE-UHFFFAOYSA-N
MW514.99 g/mol
LogP5.28
Rot. Bonds9

About ethyl 4-chloro-3-[[2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-chloro-3-[[2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 4237847) has the molecular formula C24H23ClN4O5S and a molecular weight of 514.99 g/mol. Its IUPAC name is ethyl 4-chloro-3-[[2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-[[2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID4237847
Molecular FormulaC24H23ClN4O5S
Molecular Weight514.99 g/mol
Exact Mass514.11
IUPAC Nameethyl 4-chloro-3-[[2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3cc4cccc(OC)c4o3)n2CC)c1
InChIInChI=1S/C24H23ClN4O5S/c1-4-29-22(19-12-14-7-6-8-18(32-3)21(14)34-19)27-28-24(29)35-13-20(30)26-17-11-15(9-10-16(17)25)23(31)33-5-2/h6-12H,4-5,13H2,1-3H3,(H,26,30)
InChIKeyYUEOSCBJPYIHDE-UHFFFAOYSA-N
XLogP5.28
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.99
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-chloro-3-[[2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021806
methyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate
CID 5244925
2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3305466
N-(2,5-dichlorophenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021805
2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
CID 126362337
2-[[4-amino-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 1021832
N-(5-chloro-2-methoxyphenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3920956
ethyl 4-chloro-3-[[2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5225950
methyl 4-chloro-3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3437141
ethyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3997151
2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3514221
ethyl 4-chloro-3-[[2-[[4-ethyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4681243

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-[[2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-chloro-3-[[2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 4237847) is ethyl 4-chloro-3-[[2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-chloro-3-[[2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-chloro-3-[[2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3cc4cccc(OC)c4o3)n2CC)c1.
What is the InChIKey of ethyl 4-chloro-3-[[2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is YUEOSCBJPYIHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O5S/c1-4-29-22(19-12-14-7-6-8-18(32-3)21(14)34-19)27-28-24(29)35-13-20(30)26-17-11-15(9-10-16(17)25)23(31)33-5-2/h6-12H,4-5,13H2,1-3H3,(H,26,30).
What are the key properties of ethyl 4-chloro-3-[[2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-chloro-3-[[2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 514.99 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-[[2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4237847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).