diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C24H24N4O8S3 — CID 23761030

IUPACdiethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(NC(=O)c3ccc4c(c3)OCO4)s2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H24N4O8S3/c1-5-33-21(31)16-11(3)17(22(32)34-6-2)38-20(16)25-18(29)12(4)37-24-28-27-23(39-24)26-19(30)13-7-8-14-15(9-13)36-10-35-14/h7-9,12H,5-6,10H2,1-4H3,(H,25,29)(H,26,27,30)
InChIKeyJAFRPJSMJBKDKF-UHFFFAOYSA-N
MW592.68 g/mol
LogP4.36
Rot. Bonds10

About diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 23761030) has the molecular formula C24H24N4O8S3 and a molecular weight of 592.68 g/mol. Its IUPAC name is diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID23761030
Molecular FormulaC24H24N4O8S3
Molecular Weight592.68 g/mol
Exact Mass592.08
IUPAC Namediethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(NC(=O)c3ccc4c(c3)OCO4)s2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H24N4O8S3/c1-5-33-21(31)16-11(3)17(22(32)34-6-2)38-20(16)25-18(29)12(4)37-24-28-27-23(39-24)26-19(30)13-7-8-14-15(9-13)36-10-35-14/h7-9,12H,5-6,10H2,1-4H3,(H,25,29)(H,26,27,30)
InChIKeyJAFRPJSMJBKDKF-UHFFFAOYSA-N
XLogP4.36
TPSA155.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 7096099
2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4088680
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3494062
ethyl 4-carbamoyl-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylthiophene-2-carboxylate
CID 7521217
ethyl 2-[2-[[5-[(4-tert-butylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23769244
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17063166
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 24891926
diethyl 5-[[2-[[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 23987512
ethyl 2-[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4060084
diethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate
CID 41072512

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 23761030) is diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(NC(=O)c3ccc4c(c3)OCO4)s2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is JAFRPJSMJBKDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O8S3/c1-5-33-21(31)16-11(3)17(22(32)34-6-2)38-20(16)25-18(29)12(4)37-24-28-27-23(39-24)26-19(30)13-7-8-14-15(9-13)36-10-35-14/h7-9,12H,5-6,10H2,1-4H3,(H,25,29)(H,26,27,30).
What are the key properties of diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 592.68 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 23761030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).