ethyl 4-[(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoyl]piperazine-1-carboxylate

C21H24N4O4S — CID 92703851

IUPACethyl 4-[(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](C)n2nc(C)c3sc4ccccc4c3c2=O)CC1
InChIInChI=1S/C21H24N4O4S/c1-4-29-21(28)24-11-9-23(10-12-24)19(26)14(3)25-20(27)17-15-7-5-6-8-16(15)30-18(17)13(2)22-25/h5-8,14H,4,9-12H2,1-3H3/t14-/m0/s1
InChIKeyREIYOVQERTWFEQ-AWEZNQCLSA-N
MW428.51 g/mol
LogP2.78
Rot. Bonds3

About ethyl 4-[(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 92703851) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoyl]piperazine-1-carboxylate
PubChem CID92703851
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Nameethyl 4-[(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](C)n2nc(C)c3sc4ccccc4c3c2=O)CC1
InChIInChI=1S/C21H24N4O4S/c1-4-29-21(28)24-11-9-23(10-12-24)19(26)14(3)25-20(27)17-15-7-5-6-8-16(15)30-18(17)13(2)22-25/h5-8,14H,4,9-12H2,1-3H3/t14-/m0/s1
InChIKeyREIYOVQERTWFEQ-AWEZNQCLSA-N
XLogP2.78
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one
CID 22514011
N-(2-methoxyphenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 22514073
(2S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 98469782
(2S)-N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 92678926
ethyl 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoate
CID 20887980
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide
CID 22514179
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide
CID 22514201
N-(3-methylbutyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514279
N-[(4-chlorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514130
ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 17436331
(2S)-N-[2-(2-chlorophenyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 92668394
N-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514128

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoyl]piperazine-1-carboxylate (CID 92703851) is ethyl 4-[(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](C)n2nc(C)c3sc4ccccc4c3c2=O)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoyl]piperazine-1-carboxylate?
The InChIKey is REIYOVQERTWFEQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-4-29-21(28)24-11-9-23(10-12-24)19(26)14(3)25-20(27)17-15-7-5-6-8-16(15)30-18(17)13(2)22-25/h5-8,14H,4,9-12H2,1-3H3/t14-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 92703851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).