5,9-diethoxy-7-[4-(sulfanylmethyl)phenyl]-6H-pyrrolo[3,4-g]quinolin-8-one

C22H22N2O3S — CID 143330059

IUPAC5,9-diethoxy-7-[4-(sulfanylmethyl)phenyl]-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCCOc1c2c(c(OCC)c3ncccc13)C(=O)N(c1ccc(CS)cc1)C2
InChIInChI=1S/C22H22N2O3S/c1-3-26-20-16-6-5-11-23-19(16)21(27-4-2)18-17(20)12-24(22(18)25)15-9-7-14(13-28)8-10-15/h5-11,28H,3-4,12-13H2,1-2H3
InChIKeyQEEDHUDMPKSIQK-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.62
Rot. Bonds6

About 5,9-diethoxy-7-[4-(sulfanylmethyl)phenyl]-6H-pyrrolo[3,4-g]quinolin-8-one

5,9-diethoxy-7-[4-(sulfanylmethyl)phenyl]-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 143330059) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 5,9-diethoxy-7-[4-(sulfanylmethyl)phenyl]-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name5,9-diethoxy-7-[4-(sulfanylmethyl)phenyl]-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID143330059
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name5,9-diethoxy-7-[4-(sulfanylmethyl)phenyl]-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCCOc1c2c(c(OCC)c3ncccc13)C(=O)N(c1ccc(CS)cc1)C2
InChIInChI=1S/C22H22N2O3S/c1-3-26-20-16-6-5-11-23-19(16)21(27-4-2)18-17(20)12-24(22(18)25)15-9-7-14(13-28)8-10-15/h5-11,28H,3-4,12-13H2,1-2H3
InChIKeyQEEDHUDMPKSIQK-UHFFFAOYSA-N
XLogP4.62
TPSA51.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide
CID 10120359
5,9-diethoxy-7-[2-methyl-4-(sulfanylmethyl)phenyl]-8H-pyrrolo[3,4-g]quinolin-6-one;molecular hydrogen;2-[2-(trifluoromethoxy)phenyl]acetamide;dihydrate
CID 143330051
2-acetamido-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 68692506
[4-(9-ethoxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl)phenyl] acetate
CID 69117021
ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate
CID 91538362
2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid
CID 16678098
N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2,6-dimethylphenyl)acetamide
CID 143330057
N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-ethoxyphenyl)acetamide
CID 15947546
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(4-propan-2-ylphenyl)acetamide
CID 10121466
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-[4-(2-methylpropyl)phenyl]acetamide
CID 10189185
2-[4-(4,9-dihexoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetate
CID 21079339
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide
CID 10210537

Frequently Asked Questions

What is the IUPAC name of 5,9-diethoxy-7-[4-(sulfanylmethyl)phenyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 5,9-diethoxy-7-[4-(sulfanylmethyl)phenyl]-6H-pyrrolo[3,4-g]quinolin-8-one (CID 143330059) is 5,9-diethoxy-7-[4-(sulfanylmethyl)phenyl]-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 5,9-diethoxy-7-[4-(sulfanylmethyl)phenyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 5,9-diethoxy-7-[4-(sulfanylmethyl)phenyl]-6H-pyrrolo[3,4-g]quinolin-8-one is CCOc1c2c(c(OCC)c3ncccc13)C(=O)N(c1ccc(CS)cc1)C2.
What is the InChIKey of 5,9-diethoxy-7-[4-(sulfanylmethyl)phenyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is QEEDHUDMPKSIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-3-26-20-16-6-5-11-23-19(16)21(27-4-2)18-17(20)12-24(22(18)25)15-9-7-14(13-28)8-10-15/h5-11,28H,3-4,12-13H2,1-2H3.
What are the key properties of 5,9-diethoxy-7-[4-(sulfanylmethyl)phenyl]-6H-pyrrolo[3,4-g]quinolin-8-one?
5,9-diethoxy-7-[4-(sulfanylmethyl)phenyl]-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 394.50 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-diethoxy-7-[4-(sulfanylmethyl)phenyl]-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 143330059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).