2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3S)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone

C28H30N4O5S — CID 99728937

About 2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3S)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone

2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3S)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone (PubChem CID 99728937) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3S)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3S)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
• PubChem CID: 99728937
• Molecular Formula: C28H30N4O5S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.19
• IUPAC Name: 2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3S)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
• SMILES: COc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)C2)cc1
• InChI: InChI=1S/C28H30N4O5S/c1-19-17-29(14-15-31(19)28(34)21-3-7-22(8-4-21)32(35)36)26(33)18-30-13-11-25-24(12-16-38-25)27(30)20-5-9-23(37-2)10-6-20/h3-10,12,16,19,27H,11,13-15,17-18H2,1-2H3/t19-,27+/m0/s1
• InChIKey: BHFRRHCKJOHMIM-UZTOHYMASA-N
• XLogP: 3.99
• TPSA: 96.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3S)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3S)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone (CID 99728937) is 2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3S)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3S)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone is COc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)C2)cc1.

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

The InChIKey is BHFRRHCKJOHMIM-UZTOHYMASA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-19-17-29(14-15-31(19)28(34)21-3-7-22(8-4-21)32(35)36)26(33)18-30-13-11-25-24(12-16-38-25)27(30)20-5-9-23(37-2)10-6-20/h3-10,12,16,19,27H,11,13-15,17-18H2,1-2H3/t19-,27+/m0/s1.

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

2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3S)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 534.64 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3S)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 99728937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).