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

C28H24N4O2S — CID 141492992

IUPAC3-(5-ethylthiophen-2-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccc(OC)cc3)cn2)s1
InChIInChI=1S/C28H24N4O2S/c1-3-20-12-13-24(35-20)26-25-22(27(33)21-6-4-5-7-23(21)31-25)16-32(26)28-29-14-18(15-30-28)17-8-10-19(34-2)11-9-17/h4-15,26H,3,16H2,1-2H3,(H,31,33)
InChIKeyKHNXDVJTAUGGRL-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.73
Rot. Bonds5

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

3-(5-ethylthiophen-2-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 141492992) has the molecular formula C28H24N4O2S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-(5-ethylthiophen-2-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(5-ethylthiophen-2-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID141492992
Molecular FormulaC28H24N4O2S
Molecular Weight480.59 g/mol
Exact Mass480.16
IUPAC Name3-(5-ethylthiophen-2-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccc(OC)cc3)cn2)s1
InChIInChI=1S/C28H24N4O2S/c1-3-20-12-13-24(35-20)26-25-22(27(33)21-6-4-5-7-23(21)31-25)16-32(26)28-29-14-18(15-30-28)17-8-10-19(34-2)11-9-17/h4-15,26H,3,16H2,1-2H3,(H,31,33)
InChIKeyKHNXDVJTAUGGRL-UHFFFAOYSA-N
XLogP5.73
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethylthiophen-2-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(5-ethylthiophen-2-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 141492992) is 3-(5-ethylthiophen-2-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 3-(5-ethylthiophen-2-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(5-ethylthiophen-2-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccc(OC)cc3)cn2)s1.
What is the InChIKey of 3-(5-ethylthiophen-2-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is KHNXDVJTAUGGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S/c1-3-20-12-13-24(35-20)26-25-22(27(33)21-6-4-5-7-23(21)31-25)16-32(26)28-29-14-18(15-30-28)17-8-10-19(34-2)11-9-17/h4-15,26H,3,16H2,1-2H3,(H,31,33).
What are the key properties of 3-(5-ethylthiophen-2-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(5-ethylthiophen-2-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 480.59 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethylthiophen-2-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 141492992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).