methyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate

C22H19ClN4O4S — CID 5244925

IUPACmethyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate
SMILESCCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2Cl)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C22H19ClN4O4S/c1-3-27-20(18-11-13-6-4-5-7-17(13)31-18)25-26-22(27)32-12-19(28)24-16-10-14(21(29)30-2)8-9-15(16)23/h4-11H,3,12H2,1-2H3,(H,24,28)
InChIKeyJTCZLUSPHBNZRQ-UHFFFAOYSA-N
MW470.94 g/mol
LogP4.88
Rot. Bonds7

About methyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate

methyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate (PubChem CID 5244925) has the molecular formula C22H19ClN4O4S and a molecular weight of 470.94 g/mol. Its IUPAC name is methyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate
PubChem CID5244925
Molecular FormulaC22H19ClN4O4S
Molecular Weight470.94 g/mol
Exact Mass470.08
IUPAC Namemethyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate
SMILESCCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2Cl)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C22H19ClN4O4S/c1-3-27-20(18-11-13-6-4-5-7-17(13)31-18)25-26-22(27)32-12-19(28)24-16-10-14(21(29)30-2)8-9-15(16)23/h4-11H,3,12H2,1-2H3,(H,24,28)
InChIKeyJTCZLUSPHBNZRQ-UHFFFAOYSA-N
XLogP4.88
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3437141
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
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 126347739
2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 17019444
2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 18774471
2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 17019508
methyl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate
CID 5014405
ethyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3997151
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 126359678
2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 18773622
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021806
2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 18774465

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate (CID 5244925) is methyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate is CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2Cl)nnc1-c1cc2ccccc2o1.
What is the InChIKey of methyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate?
The InChIKey is JTCZLUSPHBNZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4S/c1-3-27-20(18-11-13-6-4-5-7-17(13)31-18)25-26-22(27)32-12-19(28)24-16-10-14(21(29)30-2)8-9-15(16)23/h4-11H,3,12H2,1-2H3,(H,24,28).
What are the key properties of methyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate?
methyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate has a molecular weight of 470.94 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 5244925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).