3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one

C29H32N4O4S — CID 46078432

About 3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one

3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 46078432) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is 3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
• PubChem CID: 46078432
• Molecular Formula: C29H32N4O4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.21
• IUPAC Name: 3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
• SMILES: Cc1ccccc1C1c2ccsc2CCN1CCC(=O)N1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C29H32N4O4S/c1-21-5-2-3-6-24(21)28-25-13-20-38-26(25)11-16-31(28)17-12-27(34)30-14-4-15-32(19-18-30)29(35)22-7-9-23(10-8-22)33(36)37/h2-3,5-10,13,20,28H,4,11-12,14-19H2,1H3
• InChIKey: XKSZODOAFZAZMD-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 87.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 46078432) is 3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one.

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

The canonical SMILES for 3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one is Cc1ccccc1C1c2ccsc2CCN1CCC(=O)N1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.

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

The InChIKey is XKSZODOAFZAZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-21-5-2-3-6-24(21)28-25-13-20-38-26(25)11-16-31(28)17-12-27(34)30-14-4-15-32(19-18-30)29(35)22-7-9-23(10-8-22)33(36)37/h2-3,5-10,13,20,28H,4,11-12,14-19H2,1H3.

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

3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 532.67 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 46078432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).