2-(7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene

C27H31NO2S — CID 163844626

About 2-(7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene

2-(7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene (PubChem CID 163844626) has the molecular formula C27H31NO2S and a molecular weight of 433.62 g/mol. Its IUPAC name is 2-(7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene.

Molecular Properties

• Compound Name: 2-(7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene
• PubChem CID: 163844626
• Molecular Formula: C27H31NO2S
• Molecular Weight: 433.62 g/mol
• Exact Mass: 433.21
• IUPAC Name: 2-(7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene
• SMILES: Cc1cc(Cc2csc(-c3ccc4c(c3)CC(C)(C)CC4)c2)c(C)cc1CC[N+](=O)[O-]
• InChI: InChI=1S/C27H31NO2S/c1-18-12-24(19(2)11-22(18)8-10-28(29)30)13-20-14-26(31-17-20)23-6-5-21-7-9-27(3,4)16-25(21)15-23/h5-6,11-12,14-15,17H,7-10,13,16H2,1-4H3
• InChIKey: OPAVWYSOMPLCAM-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 43.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.62
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene?

The IUPAC name of 2-(7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene (CID 163844626) is 2-(7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene.

What is the SMILES notation for 2-(7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene?

The canonical SMILES for 2-(7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene is Cc1cc(Cc2csc(-c3ccc4c(c3)CC(C)(C)CC4)c2)c(C)cc1CC[N+](=O)[O-].

What is the InChIKey of 2-(7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene?

The InChIKey is OPAVWYSOMPLCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2S/c1-18-12-24(19(2)11-22(18)8-10-28(29)30)13-20-14-26(31-17-20)23-6-5-21-7-9-27(3,4)16-25(21)15-23/h5-6,11-12,14-15,17H,7-10,13,16H2,1-4H3.

What are the key properties of 2-(7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene?

2-(7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene has a molecular weight of 433.62 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene is sourced from PubChem (CID 163844626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).