4-methoxy-6-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate

C20H22N2O3S — CID 3701268

IUPAC4-methoxy-6-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate
SMILESCOc1c2c(cc3c1C(/C([S-])=N/c1ccccc1C)[NH+](C)CC3)OCO2
InChIInChI=1S/C20H22N2O3S/c1-12-6-4-5-7-14(12)21-20(26)17-16-13(8-9-22(17)2)10-15-18(19(16)23-3)25-11-24-15/h4-7,10,17H,8-9,11H2,1-3H3,(H,21,26)
InChIKeyYHVVMWZFOQHJRK-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.12
Rot. Bonds3

About 4-methoxy-6-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate

4-methoxy-6-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate (PubChem CID 3701268) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 4-methoxy-6-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate.

Molecular Properties

Compound Name4-methoxy-6-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate
PubChem CID3701268
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name4-methoxy-6-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate
SMILESCOc1c2c(cc3c1C(/C([S-])=N/c1ccccc1C)[NH+](C)CC3)OCO2
InChIInChI=1S/C20H22N2O3S/c1-12-6-4-5-7-14(12)21-20(26)17-16-13(8-9-22(17)2)10-15-18(19(16)23-3)25-11-24-15/h4-7,10,17H,8-9,11H2,1-3H3,(H,21,26)
InChIKeyYHVVMWZFOQHJRK-UHFFFAOYSA-N
XLogP2.12
TPSA44.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-phenylethanone
CID 6955606
(2R)-1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol
CID 7003642
(NZ)-N-[1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(3-methoxyphenyl)propan-2-ylidene]hydroxylamine
CID 7078036
[(1S)-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-phenylethyl] acetate
CID 6567720
(2S)-1,1,1-trifluoro-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]propan-2-ol
CID 6953557
2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone
CID 6569621
(3R)-3-[2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]acetyl]-3-methyloxolan-2-one
CID 7078015
N-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]prop-2-enamide
CID 6953663
(1S)-1-(2,5-dimethoxyphenyl)-2-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol
CID 7079003
(1S)-1-(2,4-dimethoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanol
CID 7079054
(3R)-1-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3,5-dimethylhex-1-yn-3-ol
CID 906162
(3S)-4,5-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3H-2-benzofuran-1-one
CID 7107312

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate?
The IUPAC name of 4-methoxy-6-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate (CID 3701268) is 4-methoxy-6-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate.
What is the SMILES notation for 4-methoxy-6-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate?
The canonical SMILES for 4-methoxy-6-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate is COc1c2c(cc3c1C(/C([S-])=N/c1ccccc1C)[NH+](C)CC3)OCO2.
What is the InChIKey of 4-methoxy-6-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate?
The InChIKey is YHVVMWZFOQHJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-12-6-4-5-7-14(12)21-20(26)17-16-13(8-9-22(17)2)10-15-18(19(16)23-3)25-11-24-15/h4-7,10,17H,8-9,11H2,1-3H3,(H,21,26).
What are the key properties of 4-methoxy-6-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate?
4-methoxy-6-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate has a molecular weight of 370.47 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-methyl-N-(2-methylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboximidothioate is sourced from PubChem (CID 3701268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).