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

C21H17ClN4OS — CID 141492956

IUPAC7-chloro-3-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCCc1ccc(C2c3[nH]c4ccc(Cl)cc4c(=O)c3CN2c2ncccn2)s1
InChIInChI=1S/C21H17ClN4OS/c1-2-13-5-7-17(28-13)19-18-15(11-26(19)21-23-8-3-9-24-21)20(27)14-10-12(22)4-6-16(14)25-18/h3-10,19H,2,11H2,1H3,(H,25,27)
InChIKeyLPXOJQBTADAVAM-UHFFFAOYSA-N
MW408.91 g/mol
LogP4.70
Rot. Bonds3

About 7-chloro-3-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

7-chloro-3-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 141492956) has the molecular formula C21H17ClN4OS and a molecular weight of 408.91 g/mol. Its IUPAC name is 7-chloro-3-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name7-chloro-3-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID141492956
Molecular FormulaC21H17ClN4OS
Molecular Weight408.91 g/mol
Exact Mass408.08
IUPAC Name7-chloro-3-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCCc1ccc(C2c3[nH]c4ccc(Cl)cc4c(=O)c3CN2c2ncccn2)s1
InChIInChI=1S/C21H17ClN4OS/c1-2-13-5-7-17(28-13)19-18-15(11-26(19)21-23-8-3-9-24-21)20(27)14-10-12(22)4-6-16(14)25-18/h3-10,19H,2,11H2,1H3,(H,25,27)
InChIKeyLPXOJQBTADAVAM-UHFFFAOYSA-N
XLogP4.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloropyridin-2-yl)-2-[((4-((4-methylpiperazin-1-yl)methyl)chlorothiophen-2-yl)carbonyl)amino]-5-chlorobenzamide
CID 16731823
(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-(4-chloro-2-(5-chloropyridin-2-ylcarbamoyl)phenyl)-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide
CID 44565787
(2-Amino-4-((4-(pyrimidin-2-yl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068718
N-((S)-1-(2,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414447
3-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492938
2-(5-bromopyrimidin-2-yl)-3-(5-ethylthiophen-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492939
3-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492944

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 7-chloro-3-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 141492956) is 7-chloro-3-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 7-chloro-3-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 7-chloro-3-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is CCc1ccc(C2c3[nH]c4ccc(Cl)cc4c(=O)c3CN2c2ncccn2)s1.
What is the InChIKey of 7-chloro-3-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is LPXOJQBTADAVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4OS/c1-2-13-5-7-17(28-13)19-18-15(11-26(19)21-23-8-3-9-24-21)20(27)14-10-12(22)4-6-16(14)25-18/h3-10,19H,2,11H2,1H3,(H,25,27).
What are the key properties of 7-chloro-3-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
7-chloro-3-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 408.91 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 141492956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).