[1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

C22H25ClN2OS2 — CID 177183341

About [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone

[1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (PubChem CID 177183341) has the molecular formula C22H25ClN2OS2 and a molecular weight of 433.04 g/mol. Its IUPAC name is [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

Molecular Properties

• Compound Name: [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
• PubChem CID: 177183341
• Molecular Formula: C22H25ClN2OS2
• Molecular Weight: 433.04 g/mol
• Exact Mass: 432.11
• IUPAC Name: [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
• SMILES: O=C(C1CCN(Sc2ccccc2Cl)CC1)N1CCc2sccc2C1C1CC1
• InChI: InChI=1S/C22H25ClN2OS2/c23-18-3-1-2-4-20(18)28-24-11-7-16(8-12-24)22(26)25-13-9-19-17(10-14-27-19)21(25)15-5-6-15/h1-4,10,14-16,21H,5-9,11-13H2
• InChIKey: QXGCZACCUDVYIU-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 23.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.04
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?

The IUPAC name of [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone (CID 177183341) is [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone.

What is the SMILES notation for [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?

The canonical SMILES for [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is O=C(C1CCN(Sc2ccccc2Cl)CC1)N1CCc2sccc2C1C1CC1.

What is the InChIKey of [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?

The InChIKey is QXGCZACCUDVYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2OS2/c23-18-3-1-2-4-20(18)28-24-11-7-16(8-12-24)22(26)25-13-9-19-17(10-14-27-19)21(25)15-5-6-15/h1-4,10,14-16,21H,5-9,11-13H2.

What are the key properties of [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone?

[1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone has a molecular weight of 433.04 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-chlorophenyl)sulfanylpiperidin-4-yl]-(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone is sourced from PubChem (CID 177183341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).