[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

C18H15N3O4S — CID 7530782

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C18H15N3O4S/c1-26-12-6-4-5-11(9-12)19-15(22)10-25-18(24)16-13-7-2-3-8-14(13)17(23)21-20-16/h2-9H,10H2,1H3,(H,19,22)(H,21,23)
InChIKeyLVSSHELFJRJVQO-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.44
Rot. Bonds5

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 7530782) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID7530782
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C18H15N3O4S/c1-26-12-6-4-5-11(9-12)19-15(22)10-25-18(24)16-13-7-2-3-8-14(13)17(23)21-20-16/h2-9H,10H2,1H3,(H,19,22)(H,21,23)
InChIKeyLVSSHELFJRJVQO-UHFFFAOYSA-N
XLogP2.44
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530712
N-(3-methylsulfanylphenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 4802653
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502915
[2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530760
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 2684879
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785087
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18084982
[2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785137
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865594
[2-(3-methylsulfanylanilino)-2-oxoethyl] quinoxaline-2-carboxylate
CID 30031478
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2684929
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate
CID 16521998

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 7530782) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is CSc1cccc(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is LVSSHELFJRJVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-26-12-6-4-5-11(9-12)19-15(22)10-25-18(24)16-13-7-2-3-8-14(13)17(23)21-20-16/h2-9H,10H2,1H3,(H,19,22)(H,21,23).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 369.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 7530782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).