1-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one

C22H29NOS — CID 4317824

IUPAC1-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCc2sccc2C1c1ccc(C)cc1
InChIInChI=1S/C22H29NOS/c1-3-4-5-6-7-8-21(24)23-15-13-20-19(14-16-25-20)22(23)18-11-9-17(2)10-12-18/h9-12,14,16,22H,3-8,13,15H2,1-2H3
InChIKeyWBIIRQKMJGFOQU-UHFFFAOYSA-N
MW355.55 g/mol
LogP5.89
Rot. Bonds7

About 1-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one

1-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one (PubChem CID 4317824) has the molecular formula C22H29NOS and a molecular weight of 355.55 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one
PubChem CID4317824
Molecular FormulaC22H29NOS
Molecular Weight355.55 g/mol
Exact Mass355.20
IUPAC Name1-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCc2sccc2C1c1ccc(C)cc1
InChIInChI=1S/C22H29NOS/c1-3-4-5-6-7-8-21(24)23-15-13-20-19(14-16-25-20)22(23)18-11-9-17(2)10-12-18/h9-12,14,16,22H,3-8,13,15H2,1-2H3
InChIKeyWBIIRQKMJGFOQU-UHFFFAOYSA-N
XLogP5.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.55
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one with MolForge

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Related Compounds

1-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]hexan-1-one
CID 7265535
1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pentan-1-one
CID 7226296
N-(2-methoxyethyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]heptanamide
CID 4210819
N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylpentanamide
CID 5240753
N-butyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 7350054
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]dodecanamide
CID 3624994
N-cyclopropyl-4-hexyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 93110817
tert-butyl-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
CID 7347828
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylnonanamide
CID 5027977
N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]octanamide
CID 3626772
N-[(2R)-butan-2-yl]-2-methyl-N-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 7250090
cyclopropyl-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 7349676

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one?
The IUPAC name of 1-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one (CID 4317824) is 1-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one.
What is the SMILES notation for 1-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one?
The canonical SMILES for 1-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one is CCCCCCCC(=O)N1CCc2sccc2C1c1ccc(C)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one?
The InChIKey is WBIIRQKMJGFOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NOS/c1-3-4-5-6-7-8-21(24)23-15-13-20-19(14-16-25-20)22(23)18-11-9-17(2)10-12-18/h9-12,14,16,22H,3-8,13,15H2,1-2H3.
What are the key properties of 1-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one?
1-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one has a molecular weight of 355.55 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one is sourced from PubChem (CID 4317824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).