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

C23H22ClN3O2S — CID 92668394

IUPAC(2S)-N-[2-(2-chlorophenyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
SMILESCC[C@@H](C(=O)NCCc1ccccc1Cl)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C23H22ClN3O2S/c1-3-18(22(28)25-13-12-15-8-4-6-10-17(15)24)27-23(29)20-16-9-5-7-11-19(16)30-21(20)14(2)26-27/h4-11,18H,3,12-13H2,1-2H3,(H,25,28)/t18-/m0/s1
InChIKeyXFCFIHDCYKRLPO-SFHVURJKSA-N
MW439.97 g/mol
LogP4.88
Rot. Bonds6

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

(2S)-N-[2-(2-chlorophenyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide (PubChem CID 92668394) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is (2S)-N-[2-(2-chlorophenyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-chlorophenyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
PubChem CID92668394
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC Name(2S)-N-[2-(2-chlorophenyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
SMILESCC[C@@H](C(=O)NCCc1ccccc1Cl)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C23H22ClN3O2S/c1-3-18(22(28)25-13-12-15-8-4-6-10-17(15)24)27-23(29)20-16-9-5-7-11-19(16)30-21(20)14(2)26-27/h4-11,18H,3,12-13H2,1-2H3,(H,25,28)/t18-/m0/s1
InChIKeyXFCFIHDCYKRLPO-SFHVURJKSA-N
XLogP4.88
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514130
N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514212
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-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514128
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(4-phenylbutan-2-yl)butanamide
CID 22514179
(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 92678948
N-(5-chloro-2-methoxyphenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514176
(2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 92678953
N-butan-2-yl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 22514024
(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
N-(2-methoxyphenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 22514073
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 22514052

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-chlorophenyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The IUPAC name of (2S)-N-[2-(2-chlorophenyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide (CID 92668394) is (2S)-N-[2-(2-chlorophenyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide.
What is the SMILES notation for (2S)-N-[2-(2-chlorophenyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The canonical SMILES for (2S)-N-[2-(2-chlorophenyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide is CC[C@@H](C(=O)NCCc1ccccc1Cl)n1nc(C)c2sc3ccccc3c2c1=O.
What is the InChIKey of (2S)-N-[2-(2-chlorophenyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The InChIKey is XFCFIHDCYKRLPO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c1-3-18(22(28)25-13-12-15-8-4-6-10-17(15)24)27-23(29)20-16-9-5-7-11-19(16)30-21(20)14(2)26-27/h4-11,18H,3,12-13H2,1-2H3,(H,25,28)/t18-/m0/s1.
What are the key properties of (2S)-N-[2-(2-chlorophenyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
(2S)-N-[2-(2-chlorophenyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide has a molecular weight of 439.97 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-chlorophenyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide is sourced from PubChem (CID 92668394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).