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

C23H22N4OS — CID 141492960

IUPAC3-(5-butylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCCCCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)s1
InChIInChI=1S/C23H22N4OS/c1-2-3-7-15-10-11-19(29-15)21-20-17(14-27(21)23-24-12-6-13-25-23)22(28)16-8-4-5-9-18(16)26-20/h4-6,8-13,21H,2-3,7,14H2,1H3,(H,26,28)
InChIKeyIXMCUXZUGBBJBO-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.83
Rot. Bonds5

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

3-(5-butylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 141492960) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-(5-butylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(5-butylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID141492960
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name3-(5-butylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCCCCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)s1
InChIInChI=1S/C23H22N4OS/c1-2-3-7-15-10-11-19(29-15)21-20-17(14-27(21)23-24-12-6-13-25-23)22(28)16-8-4-5-9-18(16)26-20/h4-6,8-13,21H,2-3,7,14H2,1H3,(H,26,28)
InChIKeyIXMCUXZUGBBJBO-UHFFFAOYSA-N
XLogP4.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 11025421
1-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492950
1-(4,5-dimethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492989
1-(5-ethylfuran-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492953
2-benzyl-3-phenyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 101226923
(3S)-3-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 12993022
1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 91365347
3-butyl-4-oxo-1H-quinoline-2-carbaldehyde
CID 174731856
(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[5-[3-(3-methylazetidin-1-yl)propyl]thiophen-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170950830
N-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide
CID 45203532
1-(3-methylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492965
2-amino-3-butyl-1H-quinolin-4-one
CID 46708036

Frequently Asked Questions

What is the IUPAC name of 3-(5-butylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(5-butylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 141492960) is 3-(5-butylthiophen-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-butylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(5-butylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is CCCCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)s1.
What is the InChIKey of 3-(5-butylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is IXMCUXZUGBBJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-2-3-7-15-10-11-19(29-15)21-20-17(14-27(21)23-24-12-6-13-25-23)22(28)16-8-4-5-9-18(16)26-20/h4-6,8-13,21H,2-3,7,14H2,1H3,(H,26,28).
What are the key properties of 3-(5-butylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(5-butylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 402.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 141492960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).