5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfinyl chloride

C22H22ClNO8S — CID 143579200

IUPAC5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfinyl chloride
SMILESCOc1ccc2c(c1OC)C(=O)OC2C1c2c(c(S(=O)Cl)c3c(c2OC)OCO3)CCN1C
InChIInChI=1S/C22H22ClNO8S/c1-24-8-7-11-13(18(29-4)19-20(31-9-30-19)21(11)33(23)26)15(24)16-10-5-6-12(27-2)17(28-3)14(10)22(25)32-16/h5-6,15-16H,7-9H2,1-4H3
InChIKeyKGKQGCDCULURMD-UHFFFAOYSA-N
MW495.94 g/mol
LogP3.14
Rot. Bonds5

About 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfinyl chloride

5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfinyl chloride (PubChem CID 143579200) has the molecular formula C22H22ClNO8S and a molecular weight of 495.94 g/mol. Its IUPAC name is 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfinyl chloride.

Molecular Properties

Compound Name5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfinyl chloride
PubChem CID143579200
Molecular FormulaC22H22ClNO8S
Molecular Weight495.94 g/mol
Exact Mass495.08
IUPAC Name5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfinyl chloride
SMILESCOc1ccc2c(c1OC)C(=O)OC2C1c2c(c(S(=O)Cl)c3c(c2OC)OCO3)CCN1C
InChIInChI=1S/C22H22ClNO8S/c1-24-8-7-11-13(18(29-4)19-20(31-9-30-19)21(11)33(23)26)15(24)16-10-5-6-12(27-2)17(28-3)14(10)22(25)32-16/h5-6,15-16H,7-9H2,1-4H3
InChIKeyKGKQGCDCULURMD-UHFFFAOYSA-N
XLogP3.14
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfinyl chloride with MolForge

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Related Compounds

3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane
CID 143955593
3-[9-[[5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl]diazenyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 91540795
(3S)-3-[(5R)-9-(bromomethyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 143579214
(3S)-3-[(5R)-9-(4-fluorophenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 58501797
6,7-dimethoxy-3-[4-methoxy-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 76806116
6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-(1H-pyrazol-4-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 143579240
(3S)-3-[(5R)-9-azido-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 86659030
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-pyridin-3-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 58501858
(3S)-3-[(5R)-9-[3-(dimethylamino)phenyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 58501854
(3S)-3-(9-azido-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;hydrochloride
CID 44594028
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-9-[(2-methylphenyl)methylsulfanylmethyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 155302563
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one;methylsulfinylmethane
CID 67557063

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfinyl chloride?
The IUPAC name of 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfinyl chloride (CID 143579200) is 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfinyl chloride.
What is the SMILES notation for 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfinyl chloride?
The canonical SMILES for 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfinyl chloride is COc1ccc2c(c1OC)C(=O)OC2C1c2c(c(S(=O)Cl)c3c(c2OC)OCO3)CCN1C.
What is the InChIKey of 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfinyl chloride?
The InChIKey is KGKQGCDCULURMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO8S/c1-24-8-7-11-13(18(29-4)19-20(31-9-30-19)21(11)33(23)26)15(24)16-10-5-6-12(27-2)17(28-3)14(10)22(25)32-16/h5-6,15-16H,7-9H2,1-4H3.
What are the key properties of 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfinyl chloride?
5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfinyl chloride has a molecular weight of 495.94 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfinyl chloride is sourced from PubChem (CID 143579200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).