2-(5-ethyl-1-benzofuran-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C15H15N3O2S2 — CID 2229605

IUPAC2-(5-ethyl-1-benzofuran-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1ccc2occ(CC(=O)Nc3nnc(SC)s3)c2c1
InChIInChI=1S/C15H15N3O2S2/c1-3-9-4-5-12-11(6-9)10(8-20-12)7-13(19)16-14-17-18-15(21-2)22-14/h4-6,8H,3,7H2,1-2H3,(H,16,17,19)
InChIKeyMLWLFPQHKYFYRA-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.75
Rot. Bonds5

About 2-(5-ethyl-1-benzofuran-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(5-ethyl-1-benzofuran-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 2229605) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-(5-ethyl-1-benzofuran-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(5-ethyl-1-benzofuran-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID2229605
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC Name2-(5-ethyl-1-benzofuran-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1ccc2occ(CC(=O)Nc3nnc(SC)s3)c2c1
InChIInChI=1S/C15H15N3O2S2/c1-3-9-4-5-12-11(6-9)10(8-20-12)7-13(19)16-14-17-18-15(21-2)22-14/h4-6,8H,3,7H2,1-2H3,(H,16,17,19)
InChIKeyMLWLFPQHKYFYRA-UHFFFAOYSA-N
XLogP3.75
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide
CID 2551171
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 2999504
2-[5-(propan-2-yl)-1-benzofuran-3-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16012831
2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16012996
2-benzo[e][1]benzofuran-1-yl-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2413297
2-(5-methyl-1-benzofuran-3-yl)-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 16012871
2-(5-ethyl-1-benzofuran-3-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16012932
2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 16012997
2-(5-methyl-1-benzofuran-3-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2229896
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16012838
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 16012839
2-(5-methyl-1-benzofuran-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16012870

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-1-benzofuran-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(5-ethyl-1-benzofuran-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 2229605) is 2-(5-ethyl-1-benzofuran-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(5-ethyl-1-benzofuran-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(5-ethyl-1-benzofuran-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCc1ccc2occ(CC(=O)Nc3nnc(SC)s3)c2c1.
What is the InChIKey of 2-(5-ethyl-1-benzofuran-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is MLWLFPQHKYFYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c1-3-9-4-5-12-11(6-9)10(8-20-12)7-13(19)16-14-17-18-15(21-2)22-14/h4-6,8H,3,7H2,1-2H3,(H,16,17,19).
What are the key properties of 2-(5-ethyl-1-benzofuran-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(5-ethyl-1-benzofuran-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 333.44 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-1-benzofuran-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 2229605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).