dimethyl 5-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

C22H24N4O6S — CID 19726381

IUPACdimethyl 5-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCCCn1c(SCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)nnc1-c1ccoc1C
InChIInChI=1S/C22H24N4O6S/c1-5-7-26-19(17-6-8-32-13(17)2)24-25-22(26)33-12-18(27)23-16-10-14(20(28)30-3)9-15(11-16)21(29)31-4/h6,8-11H,5,7,12H2,1-4H3,(H,23,27)
InChIKeySGZPSVHGXUGOIO-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.56
Rot. Bonds9

About dimethyl 5-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 19726381) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is dimethyl 5-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID19726381
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Namedimethyl 5-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCCCn1c(SCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)nnc1-c1ccoc1C
InChIInChI=1S/C22H24N4O6S/c1-5-7-26-19(17-6-8-32-13(17)2)24-25-22(26)33-12-18(27)23-16-10-14(20(28)30-3)9-15(11-16)21(29)31-4/h6,8-11H,5,7,12H2,1-4H3,(H,23,27)
InChIKeySGZPSVHGXUGOIO-UHFFFAOYSA-N
XLogP3.56
TPSA125.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze dimethyl 5-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3213782
ethyl 3-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 648408
2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19726404
methyl 4-ethyl-5-methyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19726326
2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 651432
N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 647016
N-(3-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213724
N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3214022
2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 652275
3-[[2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 45469072
butyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 29322147
2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7651520

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (CID 19726381) is dimethyl 5-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is CCCn1c(SCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)nnc1-c1ccoc1C.
What is the InChIKey of dimethyl 5-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is SGZPSVHGXUGOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-5-7-26-19(17-6-8-32-13(17)2)24-25-22(26)33-12-18(27)23-16-10-14(20(28)30-3)9-15(11-16)21(29)31-4/h6,8-11H,5,7,12H2,1-4H3,(H,23,27).
What are the key properties of dimethyl 5-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 472.52 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 19726381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).