3-chloro-1-[4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one

C26H33ClFN3O2S — CID 46078591

About 3-chloro-1-[4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one

3-chloro-1-[4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 46078591) has the molecular formula C26H33ClFN3O2S and a molecular weight of 506.09 g/mol. Its IUPAC name is 3-chloro-1-[4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 3-chloro-1-[4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 46078591
• Molecular Formula: C26H33ClFN3O2S
• Molecular Weight: 506.09 g/mol
• Exact Mass: 505.20
• IUPAC Name: 3-chloro-1-[4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
• SMILES: CC1CN(C(=O)CCN2CCc3sccc3C2c2cccc(F)c2)CCN1C(=O)C(C)(C)CCl
• InChI: InChI=1S/C26H33ClFN3O2S/c1-18-16-30(12-13-31(18)25(33)26(2,3)17-27)23(32)8-11-29-10-7-22-21(9-14-34-22)24(29)19-5-4-6-20(28)15-19/h4-6,9,14-15,18,24H,7-8,10-13,16-17H2,1-3H3
• InChIKey: XQLZNCRILYCCFH-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.09
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 3-chloro-1-[4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one (CID 46078591) is 3-chloro-1-[4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 3-chloro-1-[4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 3-chloro-1-[4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one is CC1CN(C(=O)CCN2CCc3sccc3C2c2cccc(F)c2)CCN1C(=O)C(C)(C)CCl.

What is the InChIKey of 3-chloro-1-[4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?

The InChIKey is XQLZNCRILYCCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN3O2S/c1-18-16-30(12-13-31(18)25(33)26(2,3)17-27)23(32)8-11-29-10-7-22-21(9-14-34-22)24(29)19-5-4-6-20(28)15-19/h4-6,9,14-15,18,24H,7-8,10-13,16-17H2,1-3H3.

What are the key properties of 3-chloro-1-[4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?

3-chloro-1-[4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 506.09 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-1-[4-[3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 46078591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).