[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino] thiophene-2-carboxylate

C19H17N3O4S — CID 90690543

IUPAC[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino] thiophene-2-carboxylate
SMILESCCn1nc(-c2ccccc2)c(C(C)=O)c(NOC(=O)c2cccs2)c1=O
InChIInChI=1S/C19H17N3O4S/c1-3-22-18(24)17(21-26-19(25)14-10-7-11-27-14)15(12(2)23)16(20-22)13-8-5-4-6-9-13/h4-11,21H,3H2,1-2H3
InChIKeyFTTVAFSOYLBPRE-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.38
Rot. Bonds6

About [(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino] thiophene-2-carboxylate

[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino] thiophene-2-carboxylate (PubChem CID 90690543) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is [(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino] thiophene-2-carboxylate
PubChem CID90690543
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino] thiophene-2-carboxylate
SMILESCCn1nc(-c2ccccc2)c(C(C)=O)c(NOC(=O)c2cccs2)c1=O
InChIInChI=1S/C19H17N3O4S/c1-3-22-18(24)17(21-26-19(25)14-10-7-11-27-14)15(12(2)23)16(20-22)13-8-5-4-6-9-13/h4-11,21H,3H2,1-2H3
InChIKeyFTTVAFSOYLBPRE-UHFFFAOYSA-N
XLogP3.38
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino] thiophene-2-carboxylate?
The IUPAC name of [(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino] thiophene-2-carboxylate (CID 90690543) is [(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino] thiophene-2-carboxylate.
What is the SMILES notation for [(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino] thiophene-2-carboxylate?
The canonical SMILES for [(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino] thiophene-2-carboxylate is CCn1nc(-c2ccccc2)c(C(C)=O)c(NOC(=O)c2cccs2)c1=O.
What is the InChIKey of [(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino] thiophene-2-carboxylate?
The InChIKey is FTTVAFSOYLBPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-3-22-18(24)17(21-26-19(25)14-10-7-11-27-14)15(12(2)23)16(20-22)13-8-5-4-6-9-13/h4-11,21H,3H2,1-2H3.
What are the key properties of [(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino] thiophene-2-carboxylate?
[(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino] thiophene-2-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-acetyl-2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino] thiophene-2-carboxylate is sourced from PubChem (CID 90690543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).