(6S)-7-acetyl-6-(1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C22H21N4O4S+ — CID 137189216

IUPAC(6S)-7-acetyl-6-(1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N4O4S/c1-3-10-31-22-23-20(28)19-15-6-4-5-7-16(15)25(13(2)27)21(26(19)24-22)14-8-9-17-18(11-14)30-12-29-17/h4-9,11,21H,3,10,12H2,1-2H3/p+1/t21-/m0/s1
InChIKeyRKTAIHAFQDKXGO-NRFANRHFSA-O
MW437.50 g/mol
LogP2.87
Rot. Bonds4

About (6S)-7-acetyl-6-(1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6S)-7-acetyl-6-(1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137189216) has the molecular formula C22H21N4O4S+ and a molecular weight of 437.50 g/mol. Its IUPAC name is (6S)-7-acetyl-6-(1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6S)-7-acetyl-6-(1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137189216
Molecular FormulaC22H21N4O4S+
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC Name(6S)-7-acetyl-6-(1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N4O4S/c1-3-10-31-22-23-20(28)19-15-6-4-5-7-16(15)25(13(2)27)21(26(19)24-22)14-8-9-17-18(11-14)30-12-29-17/h4-9,11,21H,3,10,12H2,1-2H3/p+1/t21-/m0/s1
InChIKeyRKTAIHAFQDKXGO-NRFANRHFSA-O
XLogP2.87
TPSA88.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6S)-7-acetyl-3-propylsulfanyl-6-pyridin-4-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189462
(6R)-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189235
(6R)-7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188617
(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
methyl 4-(7-acetyl-1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)benzoate
CID 136940641
7-acetyl-3-butylsulfanyl-6-[4-(dimethylamino)phenyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939253
7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940514
(6R)-7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189195
[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
6-(1,3-benzodioxol-5-yl)-7-benzoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940060
(6S)-7-acetyl-6-(3,4-dimethoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189036
(6R)-7-acetyl-6-methyl-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188949

Frequently Asked Questions

What is the IUPAC name of (6S)-7-acetyl-6-(1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6S)-7-acetyl-6-(1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137189216) is (6S)-7-acetyl-6-(1,3-benzodioxol-5-yl)-3-propylsulfanyl-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-(1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6S)-7-acetyl-6-(1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of (6S)-7-acetyl-6-(1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is RKTAIHAFQDKXGO-NRFANRHFSA-O. The full InChI is InChI=1S/C22H20N4O4S/c1-3-10-31-22-23-20(28)19-15-6-4-5-7-16(15)25(13(2)27)21(26(19)24-22)14-8-9-17-18(11-14)30-12-29-17/h4-9,11,21H,3,10,12H2,1-2H3/p+1/t21-/m0/s1.
What are the key properties of (6S)-7-acetyl-6-(1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6S)-7-acetyl-6-(1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 437.50 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-acetyl-6-(1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137189216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).