ethyl 5-methyl-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

C18H17N3O3S3 — CID 2507677

IUPACethyl 5-methyl-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nncs2)sc(C)c1-c1ccccc1
InChIInChI=1S/C18H17N3O3S3/c1-3-24-17(23)15-14(12-7-5-4-6-8-12)11(2)27-16(15)20-13(22)9-25-18-21-19-10-26-18/h4-8,10H,3,9H2,1-2H3,(H,20,22)
InChIKeyXPFDLXZMUBXFPK-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.48
Rot. Bonds7

About ethyl 5-methyl-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

ethyl 5-methyl-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 2507677) has the molecular formula C18H17N3O3S3 and a molecular weight of 419.55 g/mol. Its IUPAC name is ethyl 5-methyl-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID2507677
Molecular FormulaC18H17N3O3S3
Molecular Weight419.55 g/mol
Exact Mass419.04
IUPAC Nameethyl 5-methyl-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nncs2)sc(C)c1-c1ccccc1
InChIInChI=1S/C18H17N3O3S3/c1-3-24-17(23)15-14(12-7-5-4-6-8-12)11(2)27-16(15)20-13(22)9-25-18-21-19-10-26-18/h4-8,10H,3,9H2,1-2H3,(H,20,22)
InChIKeyXPFDLXZMUBXFPK-UHFFFAOYSA-N
XLogP4.48
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 2507677) is ethyl 5-methyl-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nncs2)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 5-methyl-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is XPFDLXZMUBXFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S3/c1-3-24-17(23)15-14(12-7-5-4-6-8-12)11(2)27-16(15)20-13(22)9-25-18-21-19-10-26-18/h4-8,10H,3,9H2,1-2H3,(H,20,22).
What are the key properties of ethyl 5-methyl-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
ethyl 5-methyl-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2507677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).