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

C21H21N3O2S2 — CID 22514316

IUPAC4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
SMILESCc1nn(CCCC(=O)NCCc2cccs2)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C21H21N3O2S2/c1-14-20-19(16-7-2-3-8-17(16)28-20)21(26)24(23-14)12-4-9-18(25)22-11-10-15-6-5-13-27-15/h2-3,5-8,13H,4,9-12H2,1H3,(H,22,25)
InChIKeyMTNBFTSANFVFND-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.12
Rot. Bonds7

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

4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide (PubChem CID 22514316) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide.

Molecular Properties

Compound Name4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
PubChem CID22514316
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
SMILESCc1nn(CCCC(=O)NCCc2cccs2)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C21H21N3O2S2/c1-14-20-19(16-7-2-3-8-17(16)28-20)21(26)24(23-14)12-4-9-18(25)22-11-10-15-6-5-13-27-15/h2-3,5-8,13H,4,9-12H2,1H3,(H,22,25)
InChIKeyMTNBFTSANFVFND-UHFFFAOYSA-N
XLogP4.12
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide?
The IUPAC name of 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide (CID 22514316) is 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide.
What is the SMILES notation for 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide?
The canonical SMILES for 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide is Cc1nn(CCCC(=O)NCCc2cccs2)c(=O)c2c1sc1ccccc12.
What is the InChIKey of 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide?
The InChIKey is MTNBFTSANFVFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-14-20-19(16-7-2-3-8-17(16)28-20)21(26)24(23-14)12-4-9-18(25)22-11-10-15-6-5-13-27-15/h2-3,5-8,13H,4,9-12H2,1H3,(H,22,25).
What are the key properties of 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide?
4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide has a molecular weight of 411.55 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide is sourced from PubChem (CID 22514316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).