ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate

C14H15N3O3S — CID 2779137

IUPACethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nn(CC(N)=S)c(=O)c2ccccc12
InChIInChI=1S/C14H15N3O3S/c1-2-20-13(18)7-11-9-5-3-4-6-10(9)14(19)17(16-11)8-12(15)21/h3-6H,2,7-8H2,1H3,(H2,15,21)
InChIKeyFHODRMLVKJJVJO-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.79
Rot. Bonds5

About ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate

ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate (PubChem CID 2779137) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate
PubChem CID2779137
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Nameethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nn(CC(N)=S)c(=O)c2ccccc12
InChIInChI=1S/C14H15N3O3S/c1-2-20-13(18)7-11-9-5-3-4-6-10(9)14(19)17(16-11)8-12(15)21/h3-6H,2,7-8H2,1H3,(H2,15,21)
InChIKeyFHODRMLVKJJVJO-UHFFFAOYSA-N
XLogP0.79
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-ethyl-4-oxophthalazin-1-yl)acetate
CID 872390
ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate
CID 14519538
ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate
CID 15713970
ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
CID 2821667
ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate
CID 793412
2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid
CID 142710325
ethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate
CID 46175682
ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate
CID 75123935
ethyl 2-[4-(2-methylphenyl)-1-oxophthalazin-2-yl]acetate
CID 110193707
2-(4-ethyl-1-oxophthalazin-2-yl)acetate
CID 6946724
ethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate
CID 14810695
2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid
CID 6497083

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate (CID 2779137) is ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate is CCOC(=O)Cc1nn(CC(N)=S)c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate?
The InChIKey is FHODRMLVKJJVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-2-20-13(18)7-11-9-5-3-4-6-10(9)14(19)17(16-11)8-12(15)21/h3-6H,2,7-8H2,1H3,(H2,15,21).
What are the key properties of ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate?
ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate has a molecular weight of 305.36 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate is sourced from PubChem (CID 2779137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).