3-(5-propylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

C22H20N4OS — CID 141492958

IUPAC3-(5-propylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCCCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)s1
InChIInChI=1S/C22H20N4OS/c1-2-6-14-9-10-18(28-14)20-19-16(13-26(20)22-23-11-5-12-24-22)21(27)15-7-3-4-8-17(15)25-19/h3-5,7-12,20H,2,6,13H2,1H3,(H,25,27)
InChIKeyKAYQGRXLMYKZRI-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.44
Rot. Bonds4

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

3-(5-propylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 141492958) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 3-(5-propylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(5-propylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID141492958
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name3-(5-propylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCCCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)s1
InChIInChI=1S/C22H20N4OS/c1-2-6-14-9-10-18(28-14)20-19-16(13-26(20)22-23-11-5-12-24-22)21(27)15-7-3-4-8-17(15)25-19/h3-5,7-12,20H,2,6,13H2,1H3,(H,25,27)
InChIKeyKAYQGRXLMYKZRI-UHFFFAOYSA-N
XLogP4.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-propylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(5-propylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 141492958) is 3-(5-propylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 3-(5-propylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(5-propylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is CCCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)s1.
What is the InChIKey of 3-(5-propylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is KAYQGRXLMYKZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-2-6-14-9-10-18(28-14)20-19-16(13-26(20)22-23-11-5-12-24-22)21(27)15-7-3-4-8-17(15)25-19/h3-5,7-12,20H,2,6,13H2,1H3,(H,25,27).
What are the key properties of 3-(5-propylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(5-propylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 388.50 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-propylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 141492958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).