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

C23H24ClN4O4S+ — CID 137188610

IUPAC(6R)-6-(5-chloro-2,3-dimethoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1cc(Cl)cc(OC)c1OC
InChIInChI=1S/C23H23ClN4O4S/c1-5-18(29)27-16-10-8-7-9-14(16)19-21(30)25-23(33-6-2)26-28(19)22(27)15-11-13(24)12-17(31-3)20(15)32-4/h7-12,22H,5-6H2,1-4H3/p+1/t22-/m1/s1
InChIKeyIXZMCNIXIQGKCZ-JOCHJYFZSA-O
MW487.99 g/mol
LogP3.81
Rot. Bonds6

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

(6R)-6-(5-chloro-2,3-dimethoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188610) has the molecular formula C23H24ClN4O4S+ and a molecular weight of 487.99 g/mol. Its IUPAC name is (6R)-6-(5-chloro-2,3-dimethoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6R)-6-(5-chloro-2,3-dimethoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137188610
Molecular FormulaC23H24ClN4O4S+
Molecular Weight487.99 g/mol
Exact Mass487.12
IUPAC Name(6R)-6-(5-chloro-2,3-dimethoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1cc(Cl)cc(OC)c1OC
InChIInChI=1S/C23H23ClN4O4S/c1-5-18(29)27-16-10-8-7-9-14(16)19-21(30)25-23(33-6-2)26-28(19)22(27)15-11-13(24)12-17(31-3)20(15)32-4/h7-12,22H,5-6H2,1-4H3/p+1/t22-/m1/s1
InChIKeyIXZMCNIXIQGKCZ-JOCHJYFZSA-O
XLogP3.81
TPSA88.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6R)-6-(5-chloro-2,3-dimethoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one with MolForge

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Related Compounds

(6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189545
(6R)-7-acetyl-3-ethylsulfanyl-6-(3,4,5-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189478
[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)-6-(2-butoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189144
(6R)-7-acetyl-3-ethylsulfanyl-6-(3-iodo-4,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187839
(6S)-7-acetyl-6-(5-chloro-2-methoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189541
(6S)-3-ethylsulfanyl-6-(4-methylsulfanylphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187920
[2,6-dimethoxy-4-[(6R)-3-methylsulfanyl-1-oxo-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] propanoate
CID 137189449
3-ethylsulfanyl-6-methyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940055
(6S)-7-acetyl-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188899
7-acetyl-3-butylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939560
(6R)-6-(2-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188798

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(5-chloro-2,3-dimethoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6R)-6-(5-chloro-2,3-dimethoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137188610) is (6R)-6-(5-chloro-2,3-dimethoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6R)-6-(5-chloro-2,3-dimethoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6R)-6-(5-chloro-2,3-dimethoxyphenyl)-3-ethylsulfanyl-7-propanoyl-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(=O)CC)[C@H]2c1cc(Cl)cc(OC)c1OC.
What is the InChIKey of (6R)-6-(5-chloro-2,3-dimethoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is IXZMCNIXIQGKCZ-JOCHJYFZSA-O. The full InChI is InChI=1S/C23H23ClN4O4S/c1-5-18(29)27-16-10-8-7-9-14(16)19-21(30)25-23(33-6-2)26-28(19)22(27)15-11-13(24)12-17(31-3)20(15)32-4/h7-12,22H,5-6H2,1-4H3/p+1/t22-/m1/s1.
What are the key properties of (6R)-6-(5-chloro-2,3-dimethoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6R)-6-(5-chloro-2,3-dimethoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 487.99 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(5-chloro-2,3-dimethoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).