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

C20H17ClFN4O2S+ — CID 137188699

IUPAC(6R)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1c(F)cccc1Cl
InChIInChI=1S/C20H16ClFN4O2S/c1-3-29-20-23-18(28)17-12-7-4-5-10-15(12)25(11(2)27)19(26(17)24-20)16-13(21)8-6-9-14(16)22/h4-10,19H,3H2,1-2H3/p+1/t19-/m1/s1
InChIKeyKAMDBTIZODLQIL-LJQANCHMSA-O
MW431.90 g/mol
LogP3.54
Rot. Bonds3

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

(6R)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188699) has the molecular formula C20H17ClFN4O2S+ and a molecular weight of 431.90 g/mol. Its IUPAC name is (6R)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6R)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137188699
Molecular FormulaC20H17ClFN4O2S+
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC Name(6R)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1c(F)cccc1Cl
InChIInChI=1S/C20H16ClFN4O2S/c1-3-29-20-23-18(28)17-12-7-4-5-10-15(12)25(11(2)27)19(26(17)24-20)16-13(21)8-6-9-14(16)22/h4-10,19H,3H2,1-2H3/p+1/t19-/m1/s1
InChIKeyKAMDBTIZODLQIL-LJQANCHMSA-O
XLogP3.54
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.54
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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Related Compounds

(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
7-acetyl-6-(3-chlorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940394
7-acetyl-6-(4-bromophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940392
(6R)-7-benzoyl-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188412
[4-[(6R)-7-acetyl-3-ethylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] acetate
CID 137188827
(6S)-7-acetyl-6-(4-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188884
(6S)-7-acetyl-6-[5-(3-chloro-2-methylphenyl)furan-2-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189606
(6S)-7-acetyl-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187929
7-acetyl-6-(2-bromophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940598
(6R)-7-acetyl-6-(2-bromophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188383
[2-[(6S)-7-acetyl-3-ethylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-chlorophenyl] acetate
CID 137187806
(6S)-7-acetyl-6-(4-chlorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188327

Frequently Asked Questions

What is the IUPAC name of (6R)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6R)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137188699) is (6R)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6R)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6R)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1c(F)cccc1Cl.
What is the InChIKey of (6R)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is KAMDBTIZODLQIL-LJQANCHMSA-O. The full InChI is InChI=1S/C20H16ClFN4O2S/c1-3-29-20-23-18(28)17-12-7-4-5-10-15(12)25(11(2)27)19(26(17)24-20)16-13(21)8-6-9-14(16)22/h4-10,19H,3H2,1-2H3/p+1/t19-/m1/s1.
What are the key properties of (6R)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6R)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 431.90 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-acetyl-6-(2-chloro-6-fluorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).