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

C26H20FN5OS — CID 141492971

IUPAC3-(5-ethylthiophen-2-yl)-2-[5-(2-fluoro-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3cccnc3F)cn2)s1
InChIInChI=1S/C26H20FN5OS/c1-2-16-9-10-21(34-16)23-22-19(24(33)18-6-3-4-8-20(18)31-22)14-32(23)26-29-12-15(13-30-26)17-7-5-11-28-25(17)27/h3-13,23H,2,14H2,1H3,(H,31,33)
InChIKeyZWYULROZPYMBJF-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.25
Rot. Bonds4

About 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

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 (PubChem CID 141492971) has the molecular formula C26H20FN5OS and a molecular weight of 469.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(5-ethylthiophen-2-yl)-2-[5-(2-fluoro-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID141492971
Molecular FormulaC26H20FN5OS
Molecular Weight469.55 g/mol
Exact Mass469.14
IUPAC Name3-(5-ethylthiophen-2-yl)-2-[5-(2-fluoro-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESCCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3cccnc3F)cn2)s1
InChIInChI=1S/C26H20FN5OS/c1-2-16-9-10-21(34-16)23-22-19(24(33)18-6-3-4-8-20(18)31-22)14-32(23)26-29-12-15(13-30-26)17-7-5-11-28-25(17)27/h3-13,23H,2,14H2,1H3,(H,31,33)
InChIKeyZWYULROZPYMBJF-UHFFFAOYSA-N
XLogP5.25
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3cccnc3F)cn2)s1.
What is the InChIKey of 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?
The InChIKey is ZWYULROZPYMBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5OS/c1-2-16-9-10-21(34-16)23-22-19(24(33)18-6-3-4-8-20(18)31-22)14-32(23)26-29-12-15(13-30-26)17-7-5-11-28-25(17)27/h3-13,23H,2,14H2,1H3,(H,31,33).
What are the key properties of 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?
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 has a molecular weight of 469.55 g/mol, XLogP of 5.25, 4 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-(2-fluoro-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 141492971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).