3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone

C19H19FN2OS — CID 66849936

IUPAC3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone
SMILESO=C(c1csc(-c2ccnc(F)c2)c1)N1CCCC2CCCC=C21
InChIInChI=1S/C19H19FN2OS/c20-18-11-14(7-8-21-18)17-10-15(12-24-17)19(23)22-9-3-5-13-4-1-2-6-16(13)22/h6-8,10-13H,1-5,9H2
InChIKeyGNBDJALDAYSTQY-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.87
Rot. Bonds2

About 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone

3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone (PubChem CID 66849936) has the molecular formula C19H19FN2OS and a molecular weight of 342.44 g/mol. Its IUPAC name is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone
PubChem CID66849936
Molecular FormulaC19H19FN2OS
Molecular Weight342.44 g/mol
Exact Mass342.12
IUPAC Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone
SMILESO=C(c1csc(-c2ccnc(F)c2)c1)N1CCCC2CCCC=C21
InChIInChI=1S/C19H19FN2OS/c20-18-11-14(7-8-21-18)17-10-15(12-24-17)19(23)22-9-3-5-13-4-1-2-6-16(13)22/h6-8,10-13H,1-5,9H2
InChIKeyGNBDJALDAYSTQY-UHFFFAOYSA-N
XLogP4.87
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone with MolForge

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Related Compounds

3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-phenyl-1,3-thiazol-4-yl)methanone;2-phenyl-1,3-thiazole-4-carboxylic acid
CID 69267168
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(cyclopenten-1-yl)-1,3-thiazol-4-yl]methanone
CID 68684179
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(2,3,5-trifluoro-4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 87539757
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 68681086
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-[2-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl]methanone
CID 174558780
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone
CID 68573045
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone
CID 67362626
4-(2-fluoro-4-pyridinyl)benzoic acid
CID 155289889
(2-fluoro-4-pyridinyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 143331282
(2-fluoro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300639
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-[2-(4-chlorophenyl)ethenyl]-1-methylpyrazol-4-yl]methanone
CID 67363776
(7-hydroxy-3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-phenylmethanone
CID 68648934

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone?
The IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone (CID 66849936) is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone?
The canonical SMILES for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone is O=C(c1csc(-c2ccnc(F)c2)c1)N1CCCC2CCCC=C21.
What is the InChIKey of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone?
The InChIKey is GNBDJALDAYSTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2OS/c20-18-11-14(7-8-21-18)17-10-15(12-24-17)19(23)22-9-3-5-13-4-1-2-6-16(13)22/h6-8,10-13H,1-5,9H2.
What are the key properties of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone?
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone has a molecular weight of 342.44 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(2-fluoro-4-pyridinyl)thiophen-3-yl]methanone is sourced from PubChem (CID 66849936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).