diethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate

C24H28ClN5O6S — CID 46306116

IUPACdiethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)C(CC)n2c(N)nnc2SCc2ccccc2Cl)c1C(=O)OCC
InChIInChI=1S/C24H28ClN5O6S/c1-5-16(30-23(26)28-29-24(30)37-12-14-10-8-9-11-15(14)25)19(31)27-20-18(22(33)35-7-3)17(13(4)36-20)21(32)34-6-2/h8-11,16H,5-7,12H2,1-4H3,(H2,26,28)(H,27,31)
InChIKeyYXSVXPVRGOINOU-UHFFFAOYSA-N
MW550.04 g/mol
LogP4.65
Rot. Bonds11

About diethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate

diethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate (PubChem CID 46306116) has the molecular formula C24H28ClN5O6S and a molecular weight of 550.04 g/mol. Its IUPAC name is diethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate
PubChem CID46306116
Molecular FormulaC24H28ClN5O6S
Molecular Weight550.04 g/mol
Exact Mass549.14
IUPAC Namediethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)C(CC)n2c(N)nnc2SCc2ccccc2Cl)c1C(=O)OCC
InChIInChI=1S/C24H28ClN5O6S/c1-5-16(30-23(26)28-29-24(30)37-12-14-10-8-9-11-15(14)25)19(31)27-20-18(22(33)35-7-3)17(13(4)36-20)21(32)34-6-2/h8-11,16H,5-7,12H2,1-4H3,(H2,26,28)(H,27,31)
InChIKeyYXSVXPVRGOINOU-UHFFFAOYSA-N
XLogP4.65
TPSA151.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.04
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3,4-dichlorophenyl)butanamide
CID 46306035
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide
CID 46306045
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 46306076
ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate
CID 46306002
diethyl 2-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 46306449
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide
CID 46306059
methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 46306090
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 46306058
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 46306108
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(3-chloro-4-methoxyphenyl)butanamide
CID 46305865
ethyl 5-[2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]butanoylamino]-1-phenylpyrazole-4-carboxylate
CID 46306554
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 46305995

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate (CID 46306116) is diethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(NC(=O)C(CC)n2c(N)nnc2SCc2ccccc2Cl)c1C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate?
The InChIKey is YXSVXPVRGOINOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O6S/c1-5-16(30-23(26)28-29-24(30)37-12-14-10-8-9-11-15(14)25)19(31)27-20-18(22(33)35-7-3)17(13(4)36-20)21(32)34-6-2/h8-11,16H,5-7,12H2,1-4H3,(H2,26,28)(H,27,31).
What are the key properties of diethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate?
diethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate has a molecular weight of 550.04 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate is sourced from PubChem (CID 46306116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).