2-(2,5-dichlorophenyl)sulfanylethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate

C18H14Cl2N2O3S — CID 7542347

IUPAC2-(2,5-dichlorophenyl)sulfanylethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)OCCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H14Cl2N2O3S/c19-11-5-6-14(20)16(9-11)26-8-7-25-17(23)10-15-12-3-1-2-4-13(12)18(24)22-21-15/h1-6,9H,7-8,10H2,(H,22,24)
InChIKeySRPRTIANVJWPOT-UHFFFAOYSA-N
MW409.29 g/mol
LogP4.11
Rot. Bonds6

About 2-(2,5-dichlorophenyl)sulfanylethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate

2-(2,5-dichlorophenyl)sulfanylethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 7542347) has the molecular formula C18H14Cl2N2O3S and a molecular weight of 409.29 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfanylethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfanylethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID7542347
Molecular FormulaC18H14Cl2N2O3S
Molecular Weight409.29 g/mol
Exact Mass408.01
IUPAC Name2-(2,5-dichlorophenyl)sulfanylethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)OCCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H14Cl2N2O3S/c19-11-5-6-14(20)16(9-11)26-8-7-25-17(23)10-15-12-3-1-2-4-13(12)18(24)22-21-15/h1-6,9H,7-8,10H2,(H,22,24)
InChIKeySRPRTIANVJWPOT-UHFFFAOYSA-N
XLogP4.11
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251476
(2,6-dichlorophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 2466498
(2-chloro-6-fluorophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251468
2-(4-oxo-3H-phthalazin-1-yl)-N'-(2,4,6-trichlorophenyl)acetohydrazide
CID 34933676
cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251465
2-(3-methylphenoxy)ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251291
(2-anilino-2-oxoethyl) 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789870
N-(4-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 7901318
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789862
N-[(3-chlorophenyl)methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 17402682
[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789942
[(1R)-1-phenylethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789600

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfanylethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfanylethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 7542347) is 2-(2,5-dichlorophenyl)sulfanylethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfanylethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfanylethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate is O=C(Cc1n[nH]c(=O)c2ccccc12)OCCSc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfanylethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is SRPRTIANVJWPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3S/c19-11-5-6-14(20)16(9-11)26-8-7-25-17(23)10-15-12-3-1-2-4-13(12)18(24)22-21-15/h1-6,9H,7-8,10H2,(H,22,24).
What are the key properties of 2-(2,5-dichlorophenyl)sulfanylethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate?
2-(2,5-dichlorophenyl)sulfanylethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 409.29 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfanylethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 7542347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).