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

C20H16N4O2S — CID 141492957

IUPAC3-[5-(hydroxymethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=c1c2c([nH]c3ccccc13)C(c1ccc(CO)s1)N(c1ncccn1)C2
InChIInChI=1S/C20H16N4O2S/c25-11-12-6-7-16(27-12)18-17-14(10-24(18)20-21-8-3-9-22-20)19(26)13-4-1-2-5-15(13)23-17/h1-9,18,25H,10-11H2,(H,23,26)
InChIKeyCFQKAHULWFJAGF-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.98
Rot. Bonds3

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

3-[5-(hydroxymethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 141492957) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID141492957
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name3-[5-(hydroxymethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=c1c2c([nH]c3ccccc13)C(c1ccc(CO)s1)N(c1ncccn1)C2
InChIInChI=1S/C20H16N4O2S/c25-11-12-6-7-16(27-12)18-17-14(10-24(18)20-21-8-3-9-22-20)19(26)13-4-1-2-5-15(13)23-17/h1-9,18,25H,10-11H2,(H,23,26)
InChIKeyCFQKAHULWFJAGF-UHFFFAOYSA-N
XLogP2.98
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-[5-(hydroxymethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 141492957) is 3-[5-(hydroxymethyl)thiophen-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-(hydroxymethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-[5-(hydroxymethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is O=c1c2c([nH]c3ccccc13)C(c1ccc(CO)s1)N(c1ncccn1)C2.
What is the InChIKey of 3-[5-(hydroxymethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is CFQKAHULWFJAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c25-11-12-6-7-16(27-12)18-17-14(10-24(18)20-21-8-3-9-22-20)19(26)13-4-1-2-5-15(13)23-17/h1-9,18,25H,10-11H2,(H,23,26).
What are the key properties of 3-[5-(hydroxymethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-[5-(hydroxymethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 376.44 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 141492957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).