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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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).