6,7-dimethoxy-4-(4-methylphenyl)sulfanylsulfinylcinnoline

C17H16N2O3S2 — CID 135008374

IUPAC6,7-dimethoxy-4-(4-methylphenyl)sulfanylsulfinylcinnoline
SMILESCOc1cc2nncc(S(=O)Sc3ccc(C)cc3)c2cc1OC
InChIInChI=1S/C17H16N2O3S2/c1-11-4-6-12(7-5-11)23-24(20)17-10-18-19-14-9-16(22-3)15(21-2)8-13(14)17/h4-10H,1-3H3
InChIKeyFQJUKRPQUSFFRN-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.77
Rot. Bonds5

About 6,7-dimethoxy-4-(4-methylphenyl)sulfanylsulfinylcinnoline

6,7-dimethoxy-4-(4-methylphenyl)sulfanylsulfinylcinnoline (PubChem CID 135008374) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 6,7-dimethoxy-4-(4-methylphenyl)sulfanylsulfinylcinnoline.

Molecular Properties

Compound Name6,7-dimethoxy-4-(4-methylphenyl)sulfanylsulfinylcinnoline
PubChem CID135008374
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name6,7-dimethoxy-4-(4-methylphenyl)sulfanylsulfinylcinnoline
SMILESCOc1cc2nncc(S(=O)Sc3ccc(C)cc3)c2cc1OC
InChIInChI=1S/C17H16N2O3S2/c1-11-4-6-12(7-5-11)23-24(20)17-10-18-19-14-9-16(22-3)15(21-2)8-13(14)17/h4-10H,1-3H3
InChIKeyFQJUKRPQUSFFRN-UHFFFAOYSA-N
XLogP3.77
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-(4-methylphenyl)sulfanylsulfinylcinnoline?
The IUPAC name of 6,7-dimethoxy-4-(4-methylphenyl)sulfanylsulfinylcinnoline (CID 135008374) is 6,7-dimethoxy-4-(4-methylphenyl)sulfanylsulfinylcinnoline.
What is the SMILES notation for 6,7-dimethoxy-4-(4-methylphenyl)sulfanylsulfinylcinnoline?
The canonical SMILES for 6,7-dimethoxy-4-(4-methylphenyl)sulfanylsulfinylcinnoline is COc1cc2nncc(S(=O)Sc3ccc(C)cc3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-(4-methylphenyl)sulfanylsulfinylcinnoline?
The InChIKey is FQJUKRPQUSFFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-11-4-6-12(7-5-11)23-24(20)17-10-18-19-14-9-16(22-3)15(21-2)8-13(14)17/h4-10H,1-3H3.
What are the key properties of 6,7-dimethoxy-4-(4-methylphenyl)sulfanylsulfinylcinnoline?
6,7-dimethoxy-4-(4-methylphenyl)sulfanylsulfinylcinnoline has a molecular weight of 360.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-(4-methylphenyl)sulfanylsulfinylcinnoline is sourced from PubChem (CID 135008374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).