[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-oxo-3-phenylphthalazine-1-carboxylate

C25H20N2O4S2 — CID 16561331

IUPAC[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C25H20N2O4S2/c1-30-21-15-16(25-32-13-14-33-25)11-12-20(21)31-24(29)22-18-9-5-6-10-19(18)23(28)27(26-22)17-7-3-2-4-8-17/h2-12,15,25H,13-14H2,1H3
InChIKeyHIPOQMJRLWZOSD-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.09
Rot. Bonds5

About [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-oxo-3-phenylphthalazine-1-carboxylate

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 16561331) has the molecular formula C25H20N2O4S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID16561331
Molecular FormulaC25H20N2O4S2
Molecular Weight476.58 g/mol
Exact Mass476.09
IUPAC Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C25H20N2O4S2/c1-30-21-15-16(25-32-13-14-33-25)11-12-20(21)31-24(29)22-18-9-5-6-10-19(18)23(28)27(26-22)17-7-3-2-4-8-17/h2-12,15,25H,13-14H2,1H3
InChIKeyHIPOQMJRLWZOSD-UHFFFAOYSA-N
XLogP5.09
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-oxo-3-phenylphthalazine-1-carboxylate (CID 16561331) is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-oxo-3-phenylphthalazine-1-carboxylate is COc1cc(C2SCCS2)ccc1OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is HIPOQMJRLWZOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S2/c1-30-21-15-16(25-32-13-14-33-25)11-12-20(21)31-24(29)22-18-9-5-6-10-19(18)23(28)27(26-22)17-7-3-2-4-8-17/h2-12,15,25H,13-14H2,1H3.
What are the key properties of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 16561331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).