3-(5-ethylthiophen-2-yl)-2-(5-pyridin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

C26H21N5OS — CID 141492955

IUPAC3-(5-ethylthiophen-2-yl)-2-(5-pyridin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccncc3)cn2)s1
InChIInChI=1S/C26H21N5OS/c1-2-18-7-8-22(33-18)24-23-20(25(32)19-5-3-4-6-21(19)30-23)15-31(24)26-28-13-17(14-29-26)16-9-11-27-12-10-16/h3-14,24H,2,15H2,1H3,(H,30,32)
InChIKeyHPZRLOGUDCHKMH-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.11
Rot. Bonds4

About 3-(5-ethylthiophen-2-yl)-2-(5-pyridin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

3-(5-ethylthiophen-2-yl)-2-(5-pyridin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 141492955) has the molecular formula C26H21N5OS and a molecular weight of 451.56 g/mol. Its IUPAC name is 3-(5-ethylthiophen-2-yl)-2-(5-pyridin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(5-ethylthiophen-2-yl)-2-(5-pyridin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID141492955
Molecular FormulaC26H21N5OS
Molecular Weight451.56 g/mol
Exact Mass451.15
IUPAC Name3-(5-ethylthiophen-2-yl)-2-(5-pyridin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccncc3)cn2)s1
InChIInChI=1S/C26H21N5OS/c1-2-18-7-8-22(33-18)24-23-20(25(32)19-5-3-4-6-21(19)30-23)15-31(24)26-28-13-17(14-29-26)16-9-11-27-12-10-16/h3-14,24H,2,15H2,1H3,(H,30,32)
InChIKeyHPZRLOGUDCHKMH-UHFFFAOYSA-N
XLogP5.11
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethylthiophen-2-yl)-2-(5-pyridin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(5-ethylthiophen-2-yl)-2-(5-pyridin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 141492955) is 3-(5-ethylthiophen-2-yl)-2-(5-pyridin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 3-(5-ethylthiophen-2-yl)-2-(5-pyridin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(5-ethylthiophen-2-yl)-2-(5-pyridin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccncc3)cn2)s1.
What is the InChIKey of 3-(5-ethylthiophen-2-yl)-2-(5-pyridin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is HPZRLOGUDCHKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5OS/c1-2-18-7-8-22(33-18)24-23-20(25(32)19-5-3-4-6-21(19)30-23)15-31(24)26-28-13-17(14-29-26)16-9-11-27-12-10-16/h3-14,24H,2,15H2,1H3,(H,30,32).
What are the key properties of 3-(5-ethylthiophen-2-yl)-2-(5-pyridin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(5-ethylthiophen-2-yl)-2-(5-pyridin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 451.56 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethylthiophen-2-yl)-2-(5-pyridin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 141492955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).