[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

C22H20ClN4O4S+ — CID 137187806

IUPAC[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
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(Cl)ccc1OC(C)=O
InChIInChI=1S/C22H19ClN4O4S/c1-4-32-22-24-20(30)19-15-7-5-6-8-17(15)26(12(2)28)21(27(19)25-22)16-11-14(23)9-10-18(16)31-13(3)29/h5-11,21H,4H2,1-3H3/p+1/t21-/m0/s1
InChIKeyBQISOHQRRUCPEP-NRFANRHFSA-O
MW471.95 g/mol
LogP3.33
Rot. Bonds4

About [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

[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 (PubChem CID 137187806) has the molecular formula C22H20ClN4O4S+ and a molecular weight of 471.95 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID137187806
Molecular FormulaC22H20ClN4O4S+
Molecular Weight471.95 g/mol
Exact Mass471.09
IUPAC Name[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
SMILESCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(Cl)ccc1OC(C)=O
InChIInChI=1S/C22H19ClN4O4S/c1-4-32-22-24-20(30)19-15-7-5-6-8-17(15)26(12(2)28)21(27(19)25-22)16-11-14(23)9-10-18(16)31-13(3)29/h5-11,21H,4H2,1-3H3/p+1/t21-/m0/s1
InChIKeyBQISOHQRRUCPEP-NRFANRHFSA-O
XLogP3.33
TPSA96.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

(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
[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
7-acetyl-6-(3-chlorophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940394
[3-(7-acetyl-3-butylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-chlorophenyl] acetate
CID 136940099
(6S)-7-acetyl-6-(3,4-diethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188215
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
(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
(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
(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
7-acetyl-6-(4-bromophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940392
(6S)-7-acetyl-6-(6-chloro-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188758

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(Cl)ccc1OC(C)=O.
What is the InChIKey of [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?
The InChIKey is BQISOHQRRUCPEP-NRFANRHFSA-O. The full InChI is InChI=1S/C22H19ClN4O4S/c1-4-32-22-24-20(30)19-15-7-5-6-8-17(15)26(12(2)28)21(27(19)25-22)16-11-14(23)9-10-18(16)31-13(3)29/h5-11,21H,4H2,1-3H3/p+1/t21-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 471.95 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 137187806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).