ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

C23H25N5O4S3 — CID 2114425

IUPACethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc3sc4ccccc4n23)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C23H25N5O4S3/c1-5-27(6-2)20(30)18-13(4)17(21(31)32-7-3)19(35-18)24-16(29)12-33-22-25-26-23-28(22)14-10-8-9-11-15(14)34-23/h8-11H,5-7,12H2,1-4H3,(H,24,29)
InChIKeySGNOHNBILDQUKS-UHFFFAOYSA-N
MW531.69 g/mol
LogP4.70
Rot. Bonds9

About ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 2114425) has the molecular formula C23H25N5O4S3 and a molecular weight of 531.69 g/mol. Its IUPAC name is ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID2114425
Molecular FormulaC23H25N5O4S3
Molecular Weight531.69 g/mol
Exact Mass531.11
IUPAC Nameethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc3sc4ccccc4n23)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C23H25N5O4S3/c1-5-27(6-2)20(30)18-13(4)17(21(31)32-7-3)19(35-18)24-16(29)12-33-22-25-26-23-28(22)14-10-8-9-11-15(14)34-23/h8-11H,5-7,12H2,1-4H3,(H,24,29)
InChIKeySGNOHNBILDQUKS-UHFFFAOYSA-N
XLogP4.70
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2999022
ethyl 2-[2-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 50905146
Ethyl 4-(4-fluorophenyl)-2-(2-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamido)thiophene-3-carboxylate
CID 2241355
Ethyl 4-[1,1'-biphenyl]-4-yl-2-{[([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetyl]amino}-3-thiophenecarboxylate
CID 2356484
Ethyl 5-(diethylcarbamoyl)-2-[[2-(1-hexylbenzimidazol-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 4845382
Ethyl 4,5-dimethyl-2-(2-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamido)thiophene-3-carboxylate
CID 2201127
Methyl 4-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)benzoate
CID 982883
Ethyl 4-(3,4-dimethylphenyl)-2-(2-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamido)thiophene-3-carboxylate
CID 2241352
Ethyl 4-phenyl-2-(3-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)propanamido)thiophene-3-carboxylate
CID 2241360
Ethyl 2-(3-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)propanamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 2241362
Ethyl 2-(2-((5-(4-chlorophenyl)thiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamido)-4,5-dimethylthiophene-3-carboxylate
CID 2243207
2,4-Diethyl 3-methyl-5-(2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamido)thiophene-2,4-dicarboxylate
CID 2313504

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 2114425) is ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc3sc4ccccc4n23)sc(C(=O)N(CC)CC)c1C.
What is the InChIKey of ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is SGNOHNBILDQUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S3/c1-5-27(6-2)20(30)18-13(4)17(21(31)32-7-3)19(35-18)24-16(29)12-33-22-25-26-23-28(22)14-10-8-9-11-15(14)34-23/h8-11H,5-7,12H2,1-4H3,(H,24,29).
What are the key properties of ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 531.69 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2114425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).