3-(1,3-benzodioxol-5-yl)-2-(5-thiophen-3-ylfuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

C27H18N2O5S — CID 10939795

IUPAC3-(1,3-benzodioxol-5-yl)-2-(5-thiophen-3-ylfuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=C(c1ccc(-c2ccsc2)o1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H18N2O5S/c30-26-17-3-1-2-4-19(17)28-24-18(26)12-29(25(24)15-5-6-21-23(11-15)33-14-32-21)27(31)22-8-7-20(34-22)16-9-10-35-13-16/h1-11,13,25H,12,14H2,(H,28,30)
InChIKeyNSXNARTXJGLHDE-UHFFFAOYSA-N
MW482.52 g/mol
LogP5.32
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-2-(5-thiophen-3-ylfuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

3-(1,3-benzodioxol-5-yl)-2-(5-thiophen-3-ylfuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 10939795) has the molecular formula C27H18N2O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(5-thiophen-3-ylfuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(5-thiophen-3-ylfuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID10939795
Molecular FormulaC27H18N2O5S
Molecular Weight482.52 g/mol
Exact Mass482.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(5-thiophen-3-ylfuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=C(c1ccc(-c2ccsc2)o1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H18N2O5S/c30-26-17-3-1-2-4-19(17)28-24-18(26)12-29(25(24)15-5-6-21-23(11-15)33-14-32-21)27(31)22-8-7-20(34-22)16-9-10-35-13-16/h1-11,13,25H,12,14H2,(H,28,30)
InChIKeyNSXNARTXJGLHDE-UHFFFAOYSA-N
XLogP5.32
TPSA84.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzodioxol-5-yl)-2-(5-thiophen-3-ylfuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one with MolForge

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Related Compounds

3-Benzo[1,3]dioxol-5-yl-2-[5-(4-nitro-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10994934
3-Benzo[1,3]dioxol-5-yl-2-{5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-furan-2-carbonyl}-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11039211
4-[5-(3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carbonyl)-furan-2-yl]-benzoic acid methyl ester
CID 11092703
3-Benzo[1,3]dioxol-5-yl-2-[5-(4-hydroxy-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11145432
3-Benzo[1,3]dioxol-5-yl-2-[5-(3-trifluoromethyl-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 12993027
N-{4-[5-(3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carbonyl)-furan-2-yl]-phenyl}-methanesulfonamide
CID 10030897
3-Benzo[1,3]dioxol-5-yl-2-{5-[4-(4-methyl-piperazine-1-carbonyl)-phenyl]-furan-2-carbonyl}-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10145438
3-Benzo[1,3]dioxol-5-yl-2-[5-(3-hydroxymethyl-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10929261
3-Benzo[1,3]dioxol-5-yl-2-[5-(4-hydroxymethyl-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11145600
4-[5-(3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carbonyl)-furan-2-yl]-benzoic acid
CID 10951441
4-[5-(3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carbonyl)-furan-2-yl]-benzaldehyde
CID 10983963
3-Benzo[1,3]dioxol-5-yl-2-[5-(4-methoxy-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11071221

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(5-thiophen-3-ylfuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(5-thiophen-3-ylfuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 10939795) is 3-(1,3-benzodioxol-5-yl)-2-(5-thiophen-3-ylfuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(5-thiophen-3-ylfuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(5-thiophen-3-ylfuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is O=C(c1ccc(-c2ccsc2)o1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(5-thiophen-3-ylfuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is NSXNARTXJGLHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O5S/c30-26-17-3-1-2-4-19(17)28-24-18(26)12-29(25(24)15-5-6-21-23(11-15)33-14-32-21)27(31)22-8-7-20(34-22)16-9-10-35-13-16/h1-11,13,25H,12,14H2,(H,28,30).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(5-thiophen-3-ylfuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(1,3-benzodioxol-5-yl)-2-(5-thiophen-3-ylfuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 482.52 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-(5-thiophen-3-ylfuran-2-carbonyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 10939795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).