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

C28H30N4O4S — CID 93003646

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

2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 93003646) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone
• PubChem CID: 93003646
• Molecular Formula: C28H30N4O4S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.20
• IUPAC Name: 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone
• SMILES: Cc1ccccc1[C@@H]1c2ccsc2CCN1CC(=O)N1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C28H30N4O4S/c1-20-5-2-3-6-23(20)27-24-12-18-37-25(24)11-15-31(27)19-26(33)29-13-4-14-30(17-16-29)28(34)21-7-9-22(10-8-21)32(35)36/h2-3,5-10,12,18,27H,4,11,13-17,19H2,1H3/t27-/m1/s1
• InChIKey: VQCJYDQMOOXHMG-HHHXNRCGSA-N
• XLogP: 4.29
• TPSA: 87.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	4.29
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 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone?

The IUPAC name of 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone (CID 93003646) is 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone.

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

The canonical SMILES for 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone is Cc1ccccc1[C@@H]1c2ccsc2CCN1CC(=O)N1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.

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

The InChIKey is VQCJYDQMOOXHMG-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-20-5-2-3-6-23(20)27-24-12-18-37-25(24)11-15-31(27)19-26(33)29-13-4-14-30(17-16-29)28(34)21-7-9-22(10-8-21)32(35)36/h2-3,5-10,12,18,27H,4,11,13-17,19H2,1H3/t27-/m1/s1.

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

2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 518.64 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 93003646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).