6,7-dimethoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine

C17H17N3O5S — CID 166523640

IUPAC6,7-dimethoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine
SMILESCOc1cc2c(-c3ccc(CNS(=O)O)cc3)n[nH]c(=O)c2cc1OC
InChIInChI=1S/C17H17N3O5S/c1-24-14-7-12-13(8-15(14)25-2)17(21)20-19-16(12)11-5-3-10(4-6-11)9-18-26(22)23/h3-8,18H,9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyJKDVDVOPONIMNE-UHFFFAOYSA-N
MW375.41 g/mol
LogP1.83
Rot. Bonds6

About 6,7-dimethoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine

6,7-dimethoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine (PubChem CID 166523640) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 6,7-dimethoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine.

Molecular Properties

Compound Name6,7-dimethoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine
PubChem CID166523640
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name6,7-dimethoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine
SMILESCOc1cc2c(-c3ccc(CNS(=O)O)cc3)n[nH]c(=O)c2cc1OC
InChIInChI=1S/C17H17N3O5S/c1-24-14-7-12-13(8-15(14)25-2)17(21)20-19-16(12)11-5-3-10(4-6-11)9-18-26(22)23/h3-8,18H,9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyJKDVDVOPONIMNE-UHFFFAOYSA-N
XLogP1.83
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine
CID 166523636
4-[3-fluoro-4-[(sulfinatoamino)methyl]phenyl]-6,7-dimethoxy-1-oxo-2H-phthalazine;hydrochloride
CID 166523641
7-methoxy-1-oxo-4-[4-[(sulfamoylamino)methyl]phenyl]-2H-phthalazine;hydrochloride
CID 157040020
3-cyano-6-fluoro-7-methoxy-4-[4-[(sulfinoamino)methyl]phenyl]quinoline
CID 155099918
tert-butyl N-[[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]methylsulfamoyl]carbamate
CID 157040016
6,7-dimethoxy-4-[6-[(sulfinoamino)methyl]-3-pyridinyl]quinoline
CID 155100128
4-[4-[[methyl(sulfino)amino]methyl]phenyl]-1-oxo-2H-phthalazine
CID 166523603
2-methoxy-5-[4-[(sulfinoamino)methyl]phenyl]-1,8-naphthyridine
CID 154630885
7-methoxy-4-[4-(methylamino)phenyl]-2H-phthalazin-1-one
CID 175357159
6,7-dimethoxy-2-methyl-1-oxo-4-[4-[(sulfamoylamino)methyl]phenyl]phthalazine
CID 157040030
3-(3,4-dimethoxyphenyl)-5-(ethylaminomethyl)-1H-pyridazin-6-one
CID 82446251
7-methoxy-1-[4-[(sulfinoamino)methyl]phenyl]benzotriazole
CID 169099430

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine?
The IUPAC name of 6,7-dimethoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine (CID 166523640) is 6,7-dimethoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine.
What is the SMILES notation for 6,7-dimethoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine?
The canonical SMILES for 6,7-dimethoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine is COc1cc2c(-c3ccc(CNS(=O)O)cc3)n[nH]c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine?
The InChIKey is JKDVDVOPONIMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-24-14-7-12-13(8-15(14)25-2)17(21)20-19-16(12)11-5-3-10(4-6-11)9-18-26(22)23/h3-8,18H,9H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 6,7-dimethoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine?
6,7-dimethoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine has a molecular weight of 375.41 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-oxo-4-[4-[(sulfinoamino)methyl]phenyl]-2H-phthalazine is sourced from PubChem (CID 166523640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).