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

C20H16N4OS — CID 141492967

IUPAC3-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCc1ccsc1C1c2[nH]c3ccccc3c(=O)c2CN1c1ncccn1
InChIInChI=1S/C20H16N4OS/c1-12-7-10-26-19(12)17-16-14(11-24(17)20-21-8-4-9-22-20)18(25)13-5-2-3-6-15(13)23-16/h2-10,17H,11H2,1H3,(H,23,25)
InChIKeyLPNFHENLGJXKPN-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.80
Rot. Bonds2

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

3-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 141492967) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID141492967
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC Name3-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCc1ccsc1C1c2[nH]c3ccccc3c(=O)c2CN1c1ncccn1
InChIInChI=1S/C20H16N4OS/c1-12-7-10-26-19(12)17-16-14(11-24(17)20-21-8-4-9-22-20)18(25)13-5-2-3-6-15(13)23-16/h2-10,17H,11H2,1H3,(H,23,25)
InChIKeyLPNFHENLGJXKPN-UHFFFAOYSA-N
XLogP3.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 141492967) is 3-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 3-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is Cc1ccsc1C1c2[nH]c3ccccc3c(=O)c2CN1c1ncccn1.
What is the InChIKey of 3-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is LPNFHENLGJXKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS/c1-12-7-10-26-19(12)17-16-14(11-24(17)20-21-8-4-9-22-20)18(25)13-5-2-3-6-15(13)23-16/h2-10,17H,11H2,1H3,(H,23,25).
What are the key properties of 3-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 360.44 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 141492967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).