methyl 2-[4-(2-anilino-2-oxoethyl)sulfanylphthalazin-1-yl]acetate

C19H17N3O3S — CID 6407158

IUPACmethyl 2-[4-(2-anilino-2-oxoethyl)sulfanylphthalazin-1-yl]acetate
SMILESCOC(=O)Cc1nnc(SCC(=O)Nc2ccccc2)c2ccccc12
InChIInChI=1S/C19H17N3O3S/c1-25-18(24)11-16-14-9-5-6-10-15(14)19(22-21-16)26-12-17(23)20-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,20,23)
InChIKeyVLGRSYIKKIOMDY-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.08
Rot. Bonds6

About methyl 2-[4-(2-anilino-2-oxoethyl)sulfanylphthalazin-1-yl]acetate

methyl 2-[4-(2-anilino-2-oxoethyl)sulfanylphthalazin-1-yl]acetate (PubChem CID 6407158) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is methyl 2-[4-(2-anilino-2-oxoethyl)sulfanylphthalazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-anilino-2-oxoethyl)sulfanylphthalazin-1-yl]acetate
PubChem CID6407158
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Namemethyl 2-[4-(2-anilino-2-oxoethyl)sulfanylphthalazin-1-yl]acetate
SMILESCOC(=O)Cc1nnc(SCC(=O)Nc2ccccc2)c2ccccc12
InChIInChI=1S/C19H17N3O3S/c1-25-18(24)11-16-14-9-5-6-10-15(14)19(22-21-16)26-12-17(23)20-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,20,23)
InChIKeyVLGRSYIKKIOMDY-UHFFFAOYSA-N
XLogP3.08
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-(2-anilino-2-oxoethyl)sulfanylphthalazin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-hydroxyphenyl)-2-(4-methylphthalazin-1-yl)sulfanylacetamide
CID 5291265
2-[4-(4-ethoxyphenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide
CID 2939528
methyl 2-(4-chlorophthalazin-1-yl)acetate
CID 117272900
N-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 7580579
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503
2-methoxysulfanyl-N-phenylacetamide
CID 67646949
2-[(3-amino-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 43300867
2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 994841
N-(4-methoxyphenyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 2624618
N-benzyl-2-(4-methylphthalazin-1-yl)sulfanylacetamide
CID 6401253
N-methyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 7580453
4-[(2-quinazolin-4-ylsulfanylacetyl)amino]benzamide
CID 2409976

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-anilino-2-oxoethyl)sulfanylphthalazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(2-anilino-2-oxoethyl)sulfanylphthalazin-1-yl]acetate (CID 6407158) is methyl 2-[4-(2-anilino-2-oxoethyl)sulfanylphthalazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-anilino-2-oxoethyl)sulfanylphthalazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-anilino-2-oxoethyl)sulfanylphthalazin-1-yl]acetate is COC(=O)Cc1nnc(SCC(=O)Nc2ccccc2)c2ccccc12.
What is the InChIKey of methyl 2-[4-(2-anilino-2-oxoethyl)sulfanylphthalazin-1-yl]acetate?
The InChIKey is VLGRSYIKKIOMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-25-18(24)11-16-14-9-5-6-10-15(14)19(22-21-16)26-12-17(23)20-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,20,23).
What are the key properties of methyl 2-[4-(2-anilino-2-oxoethyl)sulfanylphthalazin-1-yl]acetate?
methyl 2-[4-(2-anilino-2-oxoethyl)sulfanylphthalazin-1-yl]acetate has a molecular weight of 367.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-anilino-2-oxoethyl)sulfanylphthalazin-1-yl]acetate is sourced from PubChem (CID 6407158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).