methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C23H22N4O4S2 — CID 2519987

IUPACmethyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)sc(C)c1C
InChIInChI=1S/C23H22N4O4S2/c1-14-15(2)33-21(19(14)22(29)30-3)24-18(28)13-32-23-26-25-20(17-10-7-11-31-17)27(23)12-16-8-5-4-6-9-16/h4-11H,12-13H2,1-3H3,(H,24,28)
InChIKeyOSUMPPQCYQOAGL-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.78
Rot. Bonds8

About methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2519987) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2519987
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC Namemethyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)sc(C)c1C
InChIInChI=1S/C23H22N4O4S2/c1-14-15(2)33-21(19(14)22(29)30-3)24-18(28)13-32-23-26-25-20(17-10-7-11-31-17)27(23)12-16-8-5-4-6-9-16/h4-11H,12-13H2,1-3H3,(H,24,28)
InChIKeyOSUMPPQCYQOAGL-UHFFFAOYSA-N
XLogP4.78
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 24566170
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 112805247
methyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8663207
methyl 2-[[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2608217
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]acetamide
CID 55978263
4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzamide
CID 56517074
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2586100
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2685115
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 2703815
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide
CID 31509597
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 36913896
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]acetamide
CID 55624173

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2519987) is methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is OSUMPPQCYQOAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-14-15(2)33-21(19(14)22(29)30-3)24-18(28)13-32-23-26-25-20(17-10-7-11-31-17)27(23)12-16-8-5-4-6-9-16/h4-11H,12-13H2,1-3H3,(H,24,28).
What are the key properties of methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 482.59 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2519987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).