1-[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2,2-diphenylethanone

C35H37N3O2S — CID 42876109

About 1-[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2,2-diphenylethanone

1-[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2,2-diphenylethanone (PubChem CID 42876109) has the molecular formula C35H37N3O2S and a molecular weight of 563.77 g/mol. Its IUPAC name is 1-[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2,2-diphenylethanone.

Molecular Properties

• Compound Name: 1-[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2,2-diphenylethanone
• PubChem CID: 42876109
• Molecular Formula: C35H37N3O2S
• Molecular Weight: 563.77 g/mol
• Exact Mass: 563.26
• IUPAC Name: 1-[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2,2-diphenylethanone
• SMILES: Cc1ccc(C2c3ccsc3CCN2CC(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)C(C)C2)cc1
• InChI: InChI=1S/C35H37N3O2S/c1-25-13-15-29(16-14-25)34-30-18-22-41-31(30)17-19-37(34)24-32(39)36-20-21-38(26(2)23-36)35(40)33(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-16,18,22,26,33-34H,17,19-21,23-24H2,1-2H3
• InChIKey: SXSYVTFMQUZFJD-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.77
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2,2-diphenylethanone (CID 42876109) is 1-[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2,2-diphenylethanone.

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

The canonical SMILES for 1-[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2,2-diphenylethanone is Cc1ccc(C2c3ccsc3CCN2CC(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)C(C)C2)cc1.

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

The InChIKey is SXSYVTFMQUZFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O2S/c1-25-13-15-29(16-14-25)34-30-18-22-41-31(30)17-19-37(34)24-32(39)36-20-21-38(26(2)23-36)35(40)33(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-16,18,22,26,33-34H,17,19-21,23-24H2,1-2H3.

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

1-[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2,2-diphenylethanone has a molecular weight of 563.77 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 42876109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).