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

C28H30N4O4S — CID 46078359

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

1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (PubChem CID 46078359) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
• PubChem CID: 46078359
• Molecular Formula: C28H30N4O4S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.20
• IUPAC Name: 1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
• SMILES: CC1CN(C(=O)CCN2CCc3sccc3C2c2ccccc2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H30N4O4S/c1-20-19-30(16-17-31(20)28(34)22-7-9-23(10-8-22)32(35)36)26(33)12-15-29-14-11-25-24(13-18-37-25)27(29)21-5-3-2-4-6-21/h2-10,13,18,20,27H,11-12,14-17,19H2,1H3
• InChIKey: KIXCIADUCYOOEW-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 87.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	4.37
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 1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?

The IUPAC name of 1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (CID 46078359) is 1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.

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

The canonical SMILES for 1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is CC1CN(C(=O)CCN2CCc3sccc3C2c2ccccc2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is KIXCIADUCYOOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-20-19-30(16-17-31(20)28(34)22-7-9-23(10-8-22)32(35)36)26(33)12-15-29-14-11-25-24(13-18-37-25)27(29)21-5-3-2-4-6-21/h2-10,13,18,20,27H,11-12,14-17,19H2,1H3.

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

1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one has a molecular weight of 518.64 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 46078359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).