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

C30H43N3O2S — CID 46078428

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

1-[4-[3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]nonan-1-one (PubChem CID 46078428) has the molecular formula C30H43N3O2S and a molecular weight of 509.76 g/mol. Its IUPAC name is 1-[4-[3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]nonan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]nonan-1-one
• PubChem CID: 46078428
• Molecular Formula: C30H43N3O2S
• Molecular Weight: 509.76 g/mol
• Exact Mass: 509.31
• IUPAC Name: 1-[4-[3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]nonan-1-one
• SMILES: CCCCCCCCC(=O)N1CCN(C(=O)CCN2CCc3sccc3C2c2ccccc2C)CC1
• InChI: InChI=1S/C30H43N3O2S/c1-3-4-5-6-7-8-13-28(34)31-19-21-32(22-20-31)29(35)15-18-33-17-14-27-26(16-23-36-27)30(33)25-12-10-9-11-24(25)2/h9-12,16,23,30H,3-8,13-15,17-22H2,1-2H3
• InChIKey: KBIGMKAAQCFSKS-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.76
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]nonan-1-one (CID 46078428) is 1-[4-[3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]nonan-1-one.

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

The canonical SMILES for 1-[4-[3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]nonan-1-one is CCCCCCCCC(=O)N1CCN(C(=O)CCN2CCc3sccc3C2c2ccccc2C)CC1.

What is the InChIKey of 1-[4-[3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]nonan-1-one?

The InChIKey is KBIGMKAAQCFSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O2S/c1-3-4-5-6-7-8-13-28(34)31-19-21-32(22-20-31)29(35)15-18-33-17-14-27-26(16-23-36-27)30(33)25-12-10-9-11-24(25)2/h9-12,16,23,30H,3-8,13-15,17-22H2,1-2H3.

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

1-[4-[3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]nonan-1-one has a molecular weight of 509.76 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]nonan-1-one is sourced from PubChem (CID 46078428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).