N-(3-methoxypropyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide

C19H23N3O3S — CID 22514299

IUPACN-(3-methoxypropyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
SMILESCOCCCNC(=O)CCCn1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C19H23N3O3S/c1-13-18-17(14-7-3-4-8-15(14)26-18)19(24)22(21-13)11-5-9-16(23)20-10-6-12-25-2/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,20,23)
InChIKeyNNRRNROVLUVIOD-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.85
Rot. Bonds8

About N-(3-methoxypropyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide

N-(3-methoxypropyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide (PubChem CID 22514299) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
PubChem CID22514299
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC NameN-(3-methoxypropyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
SMILESCOCCCNC(=O)CCCn1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C19H23N3O3S/c1-13-18-17(14-7-3-4-8-15(14)26-18)19(24)22(21-13)11-5-9-16(23)20-10-6-12-25-2/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,20,23)
InChIKeyNNRRNROVLUVIOD-UHFFFAOYSA-N
XLogP2.85
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The IUPAC name of N-(3-methoxypropyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide (CID 22514299) is N-(3-methoxypropyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide.
What is the SMILES notation for N-(3-methoxypropyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The canonical SMILES for N-(3-methoxypropyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide is COCCCNC(=O)CCCn1nc(C)c2sc3ccccc3c2c1=O.
What is the InChIKey of N-(3-methoxypropyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The InChIKey is NNRRNROVLUVIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-13-18-17(14-7-3-4-8-15(14)26-18)19(24)22(21-13)11-5-9-16(23)20-10-6-12-25-2/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,20,23).
What are the key properties of N-(3-methoxypropyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
N-(3-methoxypropyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide has a molecular weight of 373.48 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide is sourced from PubChem (CID 22514299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).