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

C22H16N4O3S — CID 12993030

IUPAC3-(1,3-benzodioxol-5-yl)-2-(imidazole-1-carbothioyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=c1c2c([nH]c3ccccc13)C(c1ccc3c(c1)OCO3)N(C(=S)n1ccnc1)C2
InChIInChI=1S/C22H16N4O3S/c27-21-14-3-1-2-4-16(14)24-19-15(21)10-26(22(30)25-8-7-23-11-25)20(19)13-5-6-17-18(9-13)29-12-28-17/h1-9,11,20H,10,12H2,(H,24,27)
InChIKeyYDPMNOXHNRTSNS-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.19
Rot. Bonds1

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

3-(1,3-benzodioxol-5-yl)-2-(imidazole-1-carbothioyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 12993030) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(imidazole-1-carbothioyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(imidazole-1-carbothioyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID12993030
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(imidazole-1-carbothioyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=c1c2c([nH]c3ccccc13)C(c1ccc3c(c1)OCO3)N(C(=S)n1ccnc1)C2
InChIInChI=1S/C22H16N4O3S/c27-21-14-3-1-2-4-16(14)24-19-15(21)10-26(22(30)25-8-7-23-11-25)20(19)13-5-6-17-18(9-13)29-12-28-17/h1-9,11,20H,10,12H2,(H,24,27)
InChIKeyYDPMNOXHNRTSNS-UHFFFAOYSA-N
XLogP3.19
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 11025421
3-(1,3-benzodioxol-5-yl)-2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 11351932
1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
CID 143547397
(3S)-3-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 12993022
(1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
CID 58717168
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-bromophenyl)methanone
CID 1048536
(6R,11aS)-6-(1,3-benzodioxol-5-yl)-5,6,9,10,11a,12-hexahydroindolo[2,3-g]quinolizine-8,11-dione
CID 10156248
(2R,5R,8R)-2-(1,3-benzodioxol-5-yl)-5,6-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22941401
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
CID 1278097
3-(1,3-benzodioxol-5-yl)-9-oxo-1-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylic acid
CID 69302969
tert-butyl (3R)-3-(2,3-dihydro-1-benzofuran-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carboxylate
CID 58461526
1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone
CID 10226867

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(imidazole-1-carbothioyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(imidazole-1-carbothioyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 12993030) is 3-(1,3-benzodioxol-5-yl)-2-(imidazole-1-carbothioyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(imidazole-1-carbothioyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(imidazole-1-carbothioyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is O=c1c2c([nH]c3ccccc13)C(c1ccc3c(c1)OCO3)N(C(=S)n1ccnc1)C2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(imidazole-1-carbothioyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is YDPMNOXHNRTSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c27-21-14-3-1-2-4-16(14)24-19-15(21)10-26(22(30)25-8-7-23-11-25)20(19)13-5-6-17-18(9-13)29-12-28-17/h1-9,11,20H,10,12H2,(H,24,27).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(imidazole-1-carbothioyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(1,3-benzodioxol-5-yl)-2-(imidazole-1-carbothioyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 416.46 g/mol, XLogP of 3.19, 1 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-(imidazole-1-carbothioyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 12993030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).