1-(2-methoxyethyl)-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-oxopyridazine-3-carbohydrazide

C18H22N4O4S — CID 46656863

IUPAC1-(2-methoxyethyl)-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-oxopyridazine-3-carbohydrazide
SMILESCOCCn1nc(C(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)ccc1=O
InChIInChI=1S/C18H22N4O4S/c1-11-3-5-14-12(9-11)10-15(27-14)18(25)20-19-17(24)13-4-6-16(23)22(21-13)7-8-26-2/h4,6,10-11H,3,5,7-9H2,1-2H3,(H,19,24)(H,20,25)
InChIKeyCYWDNRIHNQEEIB-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.15
Rot. Bonds5

About 1-(2-methoxyethyl)-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-oxopyridazine-3-carbohydrazide

1-(2-methoxyethyl)-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-oxopyridazine-3-carbohydrazide (PubChem CID 46656863) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-oxopyridazine-3-carbohydrazide.

Molecular Properties

Compound Name1-(2-methoxyethyl)-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-oxopyridazine-3-carbohydrazide
PubChem CID46656863
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name1-(2-methoxyethyl)-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-oxopyridazine-3-carbohydrazide
SMILESCOCCn1nc(C(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)ccc1=O
InChIInChI=1S/C18H22N4O4S/c1-11-3-5-14-12(9-11)10-15(27-14)18(25)20-19-17(24)13-4-6-16(23)22(21-13)7-8-26-2/h4,6,10-11H,3,5,7-9H2,1-2H3,(H,19,24)(H,20,25)
InChIKeyCYWDNRIHNQEEIB-UHFFFAOYSA-N
XLogP1.15
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 7945405
N'-(3-chlorobenzoyl)-1-(2-methoxyethyl)-6-oxopyridazine-3-carbohydrazide
CID 37349424
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
7-methyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]imidazo[1,2-a]pyridine-2-carbohydrazide
CID 26784578
5-methyl-N'-[2-(2-oxo-1-pyridinyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 51176837
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
(5R)-5-methyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9152931
1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 87008792
N-[2-(2-methoxyethylcarbamoyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46515162
(5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2437859
(5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2499128
(5R)-5-methyl-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 7815280

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-oxopyridazine-3-carbohydrazide?
The IUPAC name of 1-(2-methoxyethyl)-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-oxopyridazine-3-carbohydrazide (CID 46656863) is 1-(2-methoxyethyl)-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-oxopyridazine-3-carbohydrazide.
What is the SMILES notation for 1-(2-methoxyethyl)-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-oxopyridazine-3-carbohydrazide?
The canonical SMILES for 1-(2-methoxyethyl)-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-oxopyridazine-3-carbohydrazide is COCCn1nc(C(=O)NNC(=O)c2cc3c(s2)CCC(C)C3)ccc1=O.
What is the InChIKey of 1-(2-methoxyethyl)-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-oxopyridazine-3-carbohydrazide?
The InChIKey is CYWDNRIHNQEEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-11-3-5-14-12(9-11)10-15(27-14)18(25)20-19-17(24)13-4-6-16(23)22(21-13)7-8-26-2/h4,6,10-11H,3,5,7-9H2,1-2H3,(H,19,24)(H,20,25).
What are the key properties of 1-(2-methoxyethyl)-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-oxopyridazine-3-carbohydrazide?
1-(2-methoxyethyl)-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-oxopyridazine-3-carbohydrazide has a molecular weight of 390.47 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-oxopyridazine-3-carbohydrazide is sourced from PubChem (CID 46656863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).