6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C21H18N4O4S — CID 117056617

IUPAC6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H18N4O4S/c1-3-16(26)24-15-7-5-4-6-14(15)17-18(27)22-21(30-2)23-25(17)19(24)12-8-10-13(11-9-12)20(28)29/h4-11,19H,3H2,1-2H3,(H-,22,23,27,28,29)
InChIKeyXWWQLQKSDYPSRO-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.23
Rot. Bonds4

About 6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117056617) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117056617
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H18N4O4S/c1-3-16(26)24-15-7-5-4-6-14(15)17-18(27)22-21(30-2)23-25(17)19(24)12-8-10-13(11-9-12)20(28)29/h4-11,19H,3H2,1-2H3,(H-,22,23,27,28,29)
InChIKeyXWWQLQKSDYPSRO-UHFFFAOYSA-N
XLogP2.23
TPSA110.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117056617) is 6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1ccc(C(=O)O)cc1.
What is the InChIKey of 6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is XWWQLQKSDYPSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-3-16(26)24-15-7-5-4-6-14(15)17-18(27)22-21(30-2)23-25(17)19(24)12-8-10-13(11-9-12)20(28)29/h4-11,19H,3H2,1-2H3,(H-,22,23,27,28,29).
What are the key properties of 6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 422.47 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117056617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).