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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Related Compounds

N-(3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl)thiophene-2-carboxamide
CID 7080336
8-ethyl-2-(phenylamino)-6-(thiophen-3-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328648
Benzothienopyrimidinone deriv., 16b
CID 135927964
(3S)-3-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492937
3-(5-ethylthiophen-2-yl)-2-(5-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492945
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
3-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492968
3-(5-ethylthiophen-2-yl)-2-[5-(2-fluoro-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492971
N-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)thiophene-2-carboxamide
CID 6462583
N-[2-methyl-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24968331
N-(2-aminophenyl)-4-((4-(thiophen-3-yl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570892
1-(3-(5-(2-(2,2,6,6-Tetramethylpiperidin-4-ylamino)pyrimidin-4-yl)thiophen-2-yl)phenyl)ethanone
CID 53319861

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).