1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-methoxyethylamino)ethanone

C18H21FN2O2S — CID 4263520

IUPAC1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-methoxyethylamino)ethanone
SMILESCOCCNCC(=O)N1CCc2sccc2C1c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O2S/c1-23-10-8-20-12-17(22)21-9-6-16-15(7-11-24-16)18(21)13-2-4-14(19)5-3-13/h2-5,7,11,18,20H,6,8-10,12H2,1H3
InChIKeyBIRGKNCJWZCCHC-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.60
Rot. Bonds6

About 1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-methoxyethylamino)ethanone

1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-methoxyethylamino)ethanone (PubChem CID 4263520) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-methoxyethylamino)ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-methoxyethylamino)ethanone
PubChem CID4263520
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-methoxyethylamino)ethanone
SMILESCOCCNCC(=O)N1CCc2sccc2C1c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O2S/c1-23-10-8-20-12-17(22)21-9-6-16-15(7-11-24-16)18(21)13-2-4-14(19)5-3-13/h2-5,7,11,18,20H,6,8-10,12H2,1H3
InChIKeyBIRGKNCJWZCCHC-UHFFFAOYSA-N
XLogP2.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-methoxyethylamino)ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-methoxyethylamino)ethanone (CID 4263520) is 1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-methoxyethylamino)ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-methoxyethylamino)ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-methoxyethylamino)ethanone is COCCNCC(=O)N1CCc2sccc2C1c1ccc(F)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-methoxyethylamino)ethanone?
The InChIKey is BIRGKNCJWZCCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-23-10-8-20-12-17(22)21-9-6-16-15(7-11-24-16)18(21)13-2-4-14(19)5-3-13/h2-5,7,11,18,20H,6,8-10,12H2,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-methoxyethylamino)ethanone?
1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-methoxyethylamino)ethanone has a molecular weight of 348.44 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-methoxyethylamino)ethanone is sourced from PubChem (CID 4263520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).