diethyl 5-[[2-[[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C22H21FN4O6S3 — CID 23987512

IUPACdiethyl 5-[[2-[[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(NC(=O)c3ccc(F)cc3)s2)c(C(=O)OCC)c1C
InChIInChI=1S/C22H21FN4O6S3/c1-4-32-19(30)15-11(3)16(20(31)33-5-2)35-18(15)24-14(28)10-34-22-27-26-21(36-22)25-17(29)12-6-8-13(23)9-7-12/h6-9H,4-5,10H2,1-3H3,(H,24,28)(H,25,26,29)
InChIKeyMZUBOGXLZKHNTK-UHFFFAOYSA-N
MW552.63 g/mol
LogP4.38
Rot. Bonds10

About diethyl 5-[[2-[[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 23987512) has the molecular formula C22H21FN4O6S3 and a molecular weight of 552.63 g/mol. Its IUPAC name is diethyl 5-[[2-[[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID23987512
Molecular FormulaC22H21FN4O6S3
Molecular Weight552.63 g/mol
Exact Mass552.06
IUPAC Namediethyl 5-[[2-[[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(NC(=O)c3ccc(F)cc3)s2)c(C(=O)OCC)c1C
InChIInChI=1S/C22H21FN4O6S3/c1-4-32-19(30)15-11(3)16(20(31)33-5-2)35-18(15)24-14(28)10-34-22-27-26-21(36-22)25-17(29)12-6-8-13(23)9-7-12/h6-9H,4-5,10H2,1-3H3,(H,24,28)(H,25,26,29)
InChIKeyMZUBOGXLZKHNTK-UHFFFAOYSA-N
XLogP4.38
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7546117
ethyl 5-(diethylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1222296
diethyl 5-[(3,4-difluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1227156
ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 1496173
diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
CID 1112428
ethyl 4-[[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2197717
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 4-[[2-[[5-[(2-chloro-6-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4521815
diethyl 5-[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23761030
ethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 4128602
methyl 5-carbamoyl-4-methyl-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19727743

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 23987512) is diethyl 5-[[2-[[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(NC(=O)c3ccc(F)cc3)s2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-[[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is MZUBOGXLZKHNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O6S3/c1-4-32-19(30)15-11(3)16(20(31)33-5-2)35-18(15)24-14(28)10-34-22-27-26-21(36-22)25-17(29)12-6-8-13(23)9-7-12/h6-9H,4-5,10H2,1-3H3,(H,24,28)(H,25,26,29).
What are the key properties of diethyl 5-[[2-[[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-[[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 552.63 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 23987512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).