6-methyl-4-oxo-1-phenyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridazine-3-carbohydrazide

C22H22N4O3S — CID 31846426

IUPAC6-methyl-4-oxo-1-phenyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridazine-3-carbohydrazide
SMILESCc1cc(=O)c(C(=O)NNC(=O)c2cc3c(s2)CCCCC3)nn1-c1ccccc1
InChIInChI=1S/C22H22N4O3S/c1-14-12-17(27)20(25-26(14)16-9-5-3-6-10-16)22(29)24-23-21(28)19-13-15-8-4-2-7-11-18(15)30-19/h3,5-6,9-10,12-13H,2,4,7-8,11H2,1H3,(H,23,28)(H,24,29)
InChIKeyNEVBIVKHRDVZIG-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.95
Rot. Bonds3

About 6-methyl-4-oxo-1-phenyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridazine-3-carbohydrazide

6-methyl-4-oxo-1-phenyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridazine-3-carbohydrazide (PubChem CID 31846426) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 6-methyl-4-oxo-1-phenyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridazine-3-carbohydrazide.

Molecular Properties

Compound Name6-methyl-4-oxo-1-phenyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridazine-3-carbohydrazide
PubChem CID31846426
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name6-methyl-4-oxo-1-phenyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridazine-3-carbohydrazide
SMILESCc1cc(=O)c(C(=O)NNC(=O)c2cc3c(s2)CCCCC3)nn1-c1ccccc1
InChIInChI=1S/C22H22N4O3S/c1-14-12-17(27)20(25-26(14)16-9-5-3-6-10-16)22(29)24-23-21(28)19-13-15-8-4-2-7-11-18(15)30-19/h3,5-6,9-10,12-13H,2,4,7-8,11H2,1H3,(H,23,28)(H,24,29)
InChIKeyNEVBIVKHRDVZIG-UHFFFAOYSA-N
XLogP2.95
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 51111232
N'-(3-chlorobenzoyl)-6-methyl-4-oxo-1-phenylpyridazine-3-carbohydrazide
CID 9086701
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N-cyclohexyl-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 51237420
3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one
CID 8869762
N'-[2-(4-chlorophenyl)acetyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carbohydrazide
CID 26924295
N'-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845773
N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9301275
N'-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 24607686
6-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-1-phenylpyridazine-3-carboxamide
CID 51238820
1-(4-chlorophenyl)-N'-(5-ethyl-4-methylthiophene-2-carbonyl)-6-methyl-4-oxopyridazine-3-carbohydrazide
CID 26926496

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-1-phenyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridazine-3-carbohydrazide?
The IUPAC name of 6-methyl-4-oxo-1-phenyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridazine-3-carbohydrazide (CID 31846426) is 6-methyl-4-oxo-1-phenyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridazine-3-carbohydrazide.
What is the SMILES notation for 6-methyl-4-oxo-1-phenyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridazine-3-carbohydrazide?
The canonical SMILES for 6-methyl-4-oxo-1-phenyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridazine-3-carbohydrazide is Cc1cc(=O)c(C(=O)NNC(=O)c2cc3c(s2)CCCCC3)nn1-c1ccccc1.
What is the InChIKey of 6-methyl-4-oxo-1-phenyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridazine-3-carbohydrazide?
The InChIKey is NEVBIVKHRDVZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-14-12-17(27)20(25-26(14)16-9-5-3-6-10-16)22(29)24-23-21(28)19-13-15-8-4-2-7-11-18(15)30-19/h3,5-6,9-10,12-13H,2,4,7-8,11H2,1H3,(H,23,28)(H,24,29).
What are the key properties of 6-methyl-4-oxo-1-phenyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridazine-3-carbohydrazide?
6-methyl-4-oxo-1-phenyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridazine-3-carbohydrazide has a molecular weight of 422.51 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-1-phenyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridazine-3-carbohydrazide is sourced from PubChem (CID 31846426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).