(3-fluorophenyl)-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanethione

C22H20FNO2S2 — CID 166857223

IUPAC(3-fluorophenyl)-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanethione
SMILESCOc1ccc(OCC2c3ccsc3CCN2C(=S)c2cccc(F)c2)cc1
InChIInChI=1S/C22H20FNO2S2/c1-25-17-5-7-18(8-6-17)26-14-20-19-10-12-28-21(19)9-11-24(20)22(27)15-3-2-4-16(23)13-15/h2-8,10,12-13,20H,9,11,14H2,1H3
InChIKeyFXPWVRPSSGXLGL-UHFFFAOYSA-N
MW413.54 g/mol
LogP5.25
Rot. Bonds5

About (3-fluorophenyl)-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanethione

(3-fluorophenyl)-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanethione (PubChem CID 166857223) has the molecular formula C22H20FNO2S2 and a molecular weight of 413.54 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanethione.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanethione
PubChem CID166857223
Molecular FormulaC22H20FNO2S2
Molecular Weight413.54 g/mol
Exact Mass413.09
IUPAC Name(3-fluorophenyl)-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanethione
SMILESCOc1ccc(OCC2c3ccsc3CCN2C(=S)c2cccc(F)c2)cc1
InChIInChI=1S/C22H20FNO2S2/c1-25-17-5-7-18(8-6-17)26-14-20-19-10-12-28-21(19)9-11-24(20)22(27)15-3-2-4-16(23)13-15/h2-8,10,12-13,20H,9,11,14H2,1H3
InChIKeyFXPWVRPSSGXLGL-UHFFFAOYSA-N
XLogP5.25
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 86574500
CID 86574500
(E)-4,4,4-trifluoro-1-[7-[(4-methoxyphenoxy)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one
CID 156012601
(3-chlorophenyl)-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanethione
CID 156013705
2-[(4-Methylphenoxy)methyl]-4-[(thiophen-2-YL)methyl]morpholine
CID 83288060
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenoxy-N-propylacetamide
CID 3915496
1-{[(4-Fluorophenyl)methyl][(thiophen-2-YL)methyl]amino}-3-(4-methoxyphenoxy)propan-2-OL
CID 46007796
N-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylacetamide
CID 46011725
N-(2-{4-[(4-Fluorophenoxy)methyl]-4H,5H,6H,7H-thieno[3,2-C]pyridin-5-YL}-2-oxoethyl)-2-phenyl-N-propylacetamide
CID 46012158
N-(2-{4-[(3-Fluorophenoxy)methyl]-4H,5H,6H,7H-thieno[3,2-C]pyridin-5-YL}-2-oxoethyl)-N-(2-methoxyethyl)-4-methylbenzene-1-sulfonamide
CID 46013091
1-[4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[(2-hydroxy-3-phenylpropyl)-prop-2-enylamino]ethanone
CID 46027073
1-{4-[(4-Fluorophenoxy)methyl]-4H,5H,6H,7H-thieno[3,2-C]pyridin-5-YL}-2-[(2-hydroxy-3-phenylpropyl)(propan-2-YL)amino]ethan-1-one
CID 46027086
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone
CID 46074881

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanethione?
The IUPAC name of (3-fluorophenyl)-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanethione (CID 166857223) is (3-fluorophenyl)-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanethione.
What is the SMILES notation for (3-fluorophenyl)-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanethione?
The canonical SMILES for (3-fluorophenyl)-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanethione is COc1ccc(OCC2c3ccsc3CCN2C(=S)c2cccc(F)c2)cc1.
What is the InChIKey of (3-fluorophenyl)-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanethione?
The InChIKey is FXPWVRPSSGXLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO2S2/c1-25-17-5-7-18(8-6-17)26-14-20-19-10-12-28-21(19)9-11-24(20)22(27)15-3-2-4-16(23)13-15/h2-8,10,12-13,20H,9,11,14H2,1H3.
What are the key properties of (3-fluorophenyl)-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanethione?
(3-fluorophenyl)-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanethione has a molecular weight of 413.54 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-[(4-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanethione is sourced from PubChem (CID 166857223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).