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

C27H27ClN4O4S — CID 98404087

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

2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 98404087) has the molecular formula C27H27ClN4O4S and a molecular weight of 539.06 g/mol. Its IUPAC name is 2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone
• PubChem CID: 98404087
• Molecular Formula: C27H27ClN4O4S
• Molecular Weight: 539.06 g/mol
• Exact Mass: 538.14
• IUPAC Name: 2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone
• SMILES: O=C(CN1CCc2sccc2[C@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
• InChI: InChI=1S/C27H27ClN4O4S/c28-21-7-5-19(6-8-21)26-23-10-16-37-24(23)9-13-31(26)18-25(33)29-11-2-12-30(15-14-29)27(34)20-3-1-4-22(17-20)32(35)36/h1,3-8,10,16-17,26H,2,9,11-15,18H2/t26-/m1/s1
• InChIKey: VTZKYMJBFLTUDR-AREMUKBSSA-N
• XLogP: 4.63
• 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	539.06
LogP ≤ 5	4.63
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-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone?

The IUPAC name of 2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone (CID 98404087) is 2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone.

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

The canonical SMILES for 2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone is O=C(CN1CCc2sccc2[C@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1.

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

The InChIKey is VTZKYMJBFLTUDR-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27ClN4O4S/c28-21-7-5-19(6-8-21)26-23-10-16-37-24(23)9-13-31(26)18-25(33)29-11-2-12-30(15-14-29)27(34)20-3-1-4-22(17-20)32(35)36/h1,3-8,10,16-17,26H,2,9,11-15,18H2/t26-/m1/s1.

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

2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 539.06 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 98404087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).