1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one

C30H43N3O3S — CID 98396583

About 1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one

1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one (PubChem CID 98396583) has the molecular formula C30H43N3O3S and a molecular weight of 525.76 g/mol. Its IUPAC name is 1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one
• PubChem CID: 98396583
• Molecular Formula: C30H43N3O3S
• Molecular Weight: 525.76 g/mol
• Exact Mass: 525.30
• IUPAC Name: 1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one
• SMILES: CCCCCCCCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@@H]2c2ccc(OC)cc2)C[C@@H]1C
• InChI: InChI=1S/C30H43N3O3S/c1-4-5-6-7-8-9-10-28(34)33-19-18-31(21-23(33)2)29(35)22-32-17-15-27-26(16-20-37-27)30(32)24-11-13-25(36-3)14-12-24/h11-14,16,20,23,30H,4-10,15,17-19,21-22H2,1-3H3/t23-,30-/m0/s1
• InChIKey: LLAKSFSLKQISBF-JHOBJCJYSA-N
• XLogP: 5.51
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.76
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one (CID 98396583) is 1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one.

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

The canonical SMILES for 1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one is CCCCCCCCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@@H]2c2ccc(OC)cc2)C[C@@H]1C.

What is the InChIKey of 1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one?

The InChIKey is LLAKSFSLKQISBF-JHOBJCJYSA-N. The full InChI is InChI=1S/C30H43N3O3S/c1-4-5-6-7-8-9-10-28(34)33-19-18-31(21-23(33)2)29(35)22-32-17-15-27-26(16-20-37-27)30(32)24-11-13-25(36-3)14-12-24/h11-14,16,20,23,30H,4-10,15,17-19,21-22H2,1-3H3/t23-,30-/m0/s1.

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

1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one has a molecular weight of 525.76 g/mol, XLogP of 5.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one is sourced from PubChem (CID 98396583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).