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

C32H38F3N3O7S — CID 143330051

IUPAC5,9-diethoxy-7-[2-methyl-4-(sulfanylmethyl)phenyl]-8H-pyrrolo[3,4-g]quinolin-6-one;molecular hydrogen;2-[2-(trifluoromethoxy)phenyl]acetamide;dihydrate
SMILESCCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS)cc1C)C2=O.NC(=O)Cc1ccccc1OC(F)(F)F.O.O.[H][H]
InChIInChI=1S/C23H24N2O3S.C9H8F3NO2.2H2O.H2/c1-4-27-21-16-7-6-10-24-20(16)22(28-5-2)17-12-25(23(26)19(17)21)18-9-8-15(13-29)11-14(18)3;10-9(11,12)15-7-4-2-1-3-6(7)5-8(13)14;;;/h6-11,29H,4-5,12-13H2,1-3H3;1-4H,5H2,(H2,13,14);2*1H2;1H
InChIKeyABUFNPLTZZYBJZ-UHFFFAOYSA-N
MW665.73 g/mol
LogP5.14
Rot. Bonds9

About 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

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 (PubChem CID 143330051) has the molecular formula C32H38F3N3O7S and a molecular weight of 665.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,9-diethoxy-7-[2-methyl-4-(sulfanylmethyl)phenyl]-8H-pyrrolo[3,4-g]quinolin-6-one;molecular hydrogen;2-[2-(trifluoromethoxy)phenyl]acetamide;dihydrate
PubChem CID143330051
Molecular FormulaC32H38F3N3O7S
Molecular Weight665.73 g/mol
Exact Mass665.24
IUPAC Name5,9-diethoxy-7-[2-methyl-4-(sulfanylmethyl)phenyl]-8H-pyrrolo[3,4-g]quinolin-6-one;molecular hydrogen;2-[2-(trifluoromethoxy)phenyl]acetamide;dihydrate
SMILESCCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS)cc1C)C2=O.NC(=O)Cc1ccccc1OC(F)(F)F.O.O.[H][H]
InChIInChI=1S/C23H24N2O3S.C9H8F3NO2.2H2O.H2/c1-4-27-21-16-7-6-10-24-20(16)22(28-5-2)17-12-25(23(26)19(17)21)18-9-8-15(13-29)11-14(18)3;10-9(11,12)15-7-4-2-1-3-6(7)5-8(13)14;;;/h6-11,29H,4-5,12-13H2,1-3H3;1-4H,5H2,(H2,13,14);2*1H2;1H
InChIKeyABUFNPLTZZYBJZ-UHFFFAOYSA-N
XLogP5.14
TPSA166.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.73
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-methyl-4-(sulfanylmethyl)phenyl]-8H-pyrrolo[3,4-g]quinolin-6-one;molecular hydrogen;2-[2-(trifluoromethoxy)phenyl]acetamide;dihydrate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS)cc1C)C2=O.NC(=O)Cc1ccccc1OC(F)(F)F.O.O.[H][H].
What is the InChIKey of 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?
The InChIKey is ABUFNPLTZZYBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S.C9H8F3NO2.2H2O.H2/c1-4-27-21-16-7-6-10-24-20(16)22(28-5-2)17-12-25(23(26)19(17)21)18-9-8-15(13-29)11-14(18)3;10-9(11,12)15-7-4-2-1-3-6(7)5-8(13)14;;;/h6-11,29H,4-5,12-13H2,1-3H3;1-4H,5H2,(H2,13,14);2*1H2;1H.
What are the key properties of 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?
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 has a molecular weight of 665.73 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143330051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).