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

C23H20BrClN4O4S — CID 3692799

IUPACpropan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate
SMILESCC(C)OC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2C)c1
InChIInChI=1S/C23H20BrClN4O4S/c1-12(2)32-22(31)13-4-6-16(25)17(9-13)26-20(30)11-34-23-28-27-21(29(23)3)19-10-14-8-15(24)5-7-18(14)33-19/h4-10,12H,11H2,1-3H3,(H,26,30)
InChIKeyFGXBLNPIKBRZFL-UHFFFAOYSA-N
MW563.86 g/mol
LogP5.94
Rot. Bonds7

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

propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate (PubChem CID 3692799) has the molecular formula C23H20BrClN4O4S and a molecular weight of 563.86 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate
PubChem CID3692799
Molecular FormulaC23H20BrClN4O4S
Molecular Weight563.86 g/mol
Exact Mass562.01
IUPAC Namepropan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate
SMILESCC(C)OC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2C)c1
InChIInChI=1S/C23H20BrClN4O4S/c1-12(2)32-22(31)13-4-6-16(25)17(9-13)26-20(30)11-34-23-28-27-21(29(23)3)19-10-14-8-15(24)5-7-18(14)33-19/h4-10,12H,11H2,1-3H3,(H,26,30)
InChIKeyFGXBLNPIKBRZFL-UHFFFAOYSA-N
XLogP5.94
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.86
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate
CID 4986439
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 126354710
propan-2-yl 4-chloro-3-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3893743
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 126364858
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 126352996
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 126368923
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 3996334
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-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 126351893
methyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate
CID 5244925
propan-2-yl 4-chloro-3-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2965793

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate?
The IUPAC name of propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate (CID 3692799) is propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate.
What is the SMILES notation for propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate?
The canonical SMILES for propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate is CC(C)OC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2C)c1.
What is the InChIKey of propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate?
The InChIKey is FGXBLNPIKBRZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClN4O4S/c1-12(2)32-22(31)13-4-6-16(25)17(9-13)26-20(30)11-34-23-28-27-21(29(23)3)19-10-14-8-15(24)5-7-18(14)33-19/h4-10,12H,11H2,1-3H3,(H,26,30).
What are the key properties of propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate?
propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate has a molecular weight of 563.86 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 3692799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).