(6S)-6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C19H19N4O3S+ — CID 135890200

IUPAC(6S)-6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCOc1cccc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c1OC
InChIInChI=1S/C19H18N4O3S/c1-25-14-10-6-8-12(16(14)26-2)17-20-13-9-5-4-7-11(13)15-18(24)21-19(27-3)22-23(15)17/h4-10,17H,1-3H3,(H,21,22,24)/p+1/t17-/m0/s1
InChIKeyPCDFWLSXOCGNLX-KRWDZBQOSA-O
MW383.45 g/mol
LogP2.44
Rot. Bonds4

About (6S)-6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6S)-6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 135890200) has the molecular formula C19H19N4O3S+ and a molecular weight of 383.45 g/mol. Its IUPAC name is (6S)-6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6S)-6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID135890200
Molecular FormulaC19H19N4O3S+
Molecular Weight383.45 g/mol
Exact Mass383.12
IUPAC Name(6S)-6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCOc1cccc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c1OC
InChIInChI=1S/C19H18N4O3S/c1-25-14-10-6-8-12(16(14)26-2)17-20-13-9-5-4-7-11(13)15-18(24)21-19(27-3)22-23(15)17/h4-10,17H,1-3H3,(H,21,22,24)/p+1/t17-/m0/s1
InChIKeyPCDFWLSXOCGNLX-KRWDZBQOSA-O
XLogP2.44
TPSA80.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
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 (6S)-6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6S)-6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 135890200) is (6S)-6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6S)-6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6S)-6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is COc1cccc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)c1OC.
What is the InChIKey of (6S)-6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is PCDFWLSXOCGNLX-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H18N4O3S/c1-25-14-10-6-8-12(16(14)26-2)17-20-13-9-5-4-7-11(13)15-18(24)21-19(27-3)22-23(15)17/h4-10,17H,1-3H3,(H,21,22,24)/p+1/t17-/m0/s1.
What are the key properties of (6S)-6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6S)-6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 383.45 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2,3-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 135890200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).