5-[5-chloro-1-(2-fluorophenyl)-2-oxopentyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one

C18H19ClFNO2S — CID 89186733

IUPAC5-[5-chloro-1-(2-fluorophenyl)-2-oxopentyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
SMILESO=C1C=C2CN(C(C(=O)CCCCl)c3ccccc3F)CCC2S1
InChIInChI=1S/C18H19ClFNO2S/c19-8-3-6-15(22)18(13-4-1-2-5-14(13)20)21-9-7-16-12(11-21)10-17(23)24-16/h1-2,4-5,10,16,18H,3,6-9,11H2
InChIKeyXBQGXCKLRYWNKT-UHFFFAOYSA-N
MW367.87 g/mol
LogP3.73
Rot. Bonds6

About 5-[5-chloro-1-(2-fluorophenyl)-2-oxopentyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one

5-[5-chloro-1-(2-fluorophenyl)-2-oxopentyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one (PubChem CID 89186733) has the molecular formula C18H19ClFNO2S and a molecular weight of 367.87 g/mol. Its IUPAC name is 5-[5-chloro-1-(2-fluorophenyl)-2-oxopentyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name5-[5-chloro-1-(2-fluorophenyl)-2-oxopentyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
PubChem CID89186733
Molecular FormulaC18H19ClFNO2S
Molecular Weight367.87 g/mol
Exact Mass367.08
IUPAC Name5-[5-chloro-1-(2-fluorophenyl)-2-oxopentyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
SMILESO=C1C=C2CN(C(C(=O)CCCCl)c3ccccc3F)CCC2S1
InChIInChI=1S/C18H19ClFNO2S/c19-8-3-6-15(22)18(13-4-1-2-5-14(13)20)21-9-7-16-12(11-21)10-17(23)24-16/h1-2,4-5,10,16,18H,3,6-9,11H2
InChIKeyXBQGXCKLRYWNKT-UHFFFAOYSA-N
XLogP3.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(7aR)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
CID 86318463
5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;hydrobromide
CID 66764663
methyl (2S)-2-[(7aS)-2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl]-2-(2-chlorophenyl)acetate;sulfuric acid
CID 71497118
1-bromo-5-chloro-1-(2-fluorophenyl)pentan-2-one
CID 87427145
[5-[1-(2-fluorophenyl)-5-iodo-2-oxopentyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
CID 139306012
acetyl acetate;methyl 2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate;methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate
CID 159735645
1-(2-fluorophenyl)-1-[5-[(E)-2-methoxypent-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]heptan-2-one
CID 129042271
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(thiadiazol-4-ylmethylidene)piperidin-1-yl]ethanone
CID 23138729
2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid
CID 54400228
5-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]pentanoic acid
CID 87565611
(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)acetic acid
CID 141122173
2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
CID 74020341

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-1-(2-fluorophenyl)-2-oxopentyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The IUPAC name of 5-[5-chloro-1-(2-fluorophenyl)-2-oxopentyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one (CID 89186733) is 5-[5-chloro-1-(2-fluorophenyl)-2-oxopentyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one.
What is the SMILES notation for 5-[5-chloro-1-(2-fluorophenyl)-2-oxopentyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The canonical SMILES for 5-[5-chloro-1-(2-fluorophenyl)-2-oxopentyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one is O=C1C=C2CN(C(C(=O)CCCCl)c3ccccc3F)CCC2S1.
What is the InChIKey of 5-[5-chloro-1-(2-fluorophenyl)-2-oxopentyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The InChIKey is XBQGXCKLRYWNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO2S/c19-8-3-6-15(22)18(13-4-1-2-5-14(13)20)21-9-7-16-12(11-21)10-17(23)24-16/h1-2,4-5,10,16,18H,3,6-9,11H2.
What are the key properties of 5-[5-chloro-1-(2-fluorophenyl)-2-oxopentyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
5-[5-chloro-1-(2-fluorophenyl)-2-oxopentyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one has a molecular weight of 367.87 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-1-(2-fluorophenyl)-2-oxopentyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one is sourced from PubChem (CID 89186733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).