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

C19H15ClFN4O2S+ — CID 137188065

IUPAC(6S)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1c(F)cccc1Cl
InChIInChI=1S/C19H14ClFN4O2S/c1-10(26)24-14-9-4-3-6-11(14)16-17(27)22-19(28-2)23-25(16)18(24)15-12(20)7-5-8-13(15)21/h3-9,18H,1-2H3/p+1/t18-/m0/s1
InChIKeyDYKNEDCKUVSVQN-SFHVURJKSA-O
MW417.87 g/mol
LogP3.15
Rot. Bonds2

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

(6S)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188065) has the molecular formula C19H15ClFN4O2S+ and a molecular weight of 417.87 g/mol. Its IUPAC name is (6S)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6S)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137188065
Molecular FormulaC19H15ClFN4O2S+
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name(6S)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1c(F)cccc1Cl
InChIInChI=1S/C19H14ClFN4O2S/c1-10(26)24-14-9-4-3-6-11(14)16-17(27)22-19(28-2)23-25(16)18(24)15-12(20)7-5-8-13(15)21/h3-9,18H,1-2H3/p+1/t18-/m0/s1
InChIKeyDYKNEDCKUVSVQN-SFHVURJKSA-O
XLogP3.15
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6S)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137188065) is (6S)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6S)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6S)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1c(F)cccc1Cl.
What is the InChIKey of (6S)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is DYKNEDCKUVSVQN-SFHVURJKSA-O. The full InChI is InChI=1S/C19H14ClFN4O2S/c1-10(26)24-14-9-4-3-6-11(14)16-17(27)22-19(28-2)23-25(16)18(24)15-12(20)7-5-8-13(15)21/h3-9,18H,1-2H3/p+1/t18-/m0/s1.
What are the key properties of (6S)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6S)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 417.87 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).