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

C21H16BrClN4O4S — CID 5014405

IUPACmethyl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2C)c1
InChIInChI=1S/C21H16BrClN4O4S/c1-27-19(17-9-12-7-13(22)4-6-16(12)31-17)25-26-21(27)32-10-18(28)24-15-8-11(20(29)30-2)3-5-14(15)23/h3-9H,10H2,1-2H3,(H,24,28)
InChIKeyLXILSMPCNCDDCT-UHFFFAOYSA-N
MW535.81 g/mol
LogP5.16
Rot. Bonds6

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

methyl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate (PubChem CID 5014405) has the molecular formula C21H16BrClN4O4S and a molecular weight of 535.81 g/mol. Its IUPAC name is methyl 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 Namemethyl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate
PubChem CID5014405
Molecular FormulaC21H16BrClN4O4S
Molecular Weight535.81 g/mol
Exact Mass533.98
IUPAC Namemethyl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2C)c1
InChIInChI=1S/C21H16BrClN4O4S/c1-27-19(17-9-12-7-13(22)4-6-16(12)31-17)25-26-21(27)32-10-18(28)24-15-8-11(20(29)30-2)3-5-14(15)23/h3-9H,10H2,1-2H3,(H,24,28)
InChIKeyLXILSMPCNCDDCT-UHFFFAOYSA-N
XLogP5.16
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.81
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 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

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
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
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
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
methyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate
CID 5244925
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
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 126356424
N-(2,5-dichlorophenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021805

Frequently Asked Questions

What is the IUPAC name of methyl 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 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) is methyl 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 methyl 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 methyl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2C)c1.
What is the InChIKey of methyl 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 LXILSMPCNCDDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN4O4S/c1-27-19(17-9-12-7-13(22)4-6-16(12)31-17)25-26-21(27)32-10-18(28)24-15-8-11(20(29)30-2)3-5-14(15)23/h3-9H,10H2,1-2H3,(H,24,28).
What are the key properties of methyl 3-[[2-[[5-(5-bromo-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-chlorobenzoate?
methyl 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 535.81 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 5014405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).