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

C20H16N4OS — CID 141492966

IUPAC3-(4-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCc1csc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)c1
InChIInChI=1S/C20H16N4OS/c1-12-9-16(26-11-12)18-17-14(10-24(18)20-21-7-4-8-22-20)19(25)13-5-2-3-6-15(13)23-17/h2-9,11,18H,10H2,1H3,(H,23,25)
InChIKeySQAREZJBKDTUSE-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.80
Rot. Bonds2

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

3-(4-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 141492966) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-(4-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(4-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID141492966
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC Name3-(4-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCc1csc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)c1
InChIInChI=1S/C20H16N4OS/c1-12-9-16(26-11-12)18-17-14(10-24(18)20-21-7-4-8-22-20)19(25)13-5-2-3-6-15(13)23-17/h2-9,11,18H,10H2,1H3,(H,23,25)
InChIKeySQAREZJBKDTUSE-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-(4-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(4-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 141492966) is 3-(4-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-(4-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(4-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is Cc1csc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)c1.
What is the InChIKey of 3-(4-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is SQAREZJBKDTUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS/c1-12-9-16(26-11-12)18-17-14(10-24(18)20-21-7-4-8-22-20)19(25)13-5-2-3-6-15(13)23-17/h2-9,11,18H,10H2,1H3,(H,23,25).
What are the key properties of 3-(4-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(4-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-(4-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 141492966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).