2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene

C27H29NO2S — CID 144794778

About 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene

2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene (PubChem CID 144794778) has the molecular formula C27H29NO2S and a molecular weight of 431.60 g/mol. Its IUPAC name is 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene.

Molecular Properties

• Compound Name: 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene
• PubChem CID: 144794778
• Molecular Formula: C27H29NO2S
• Molecular Weight: 431.60 g/mol
• Exact Mass: 431.19
• IUPAC Name: 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene
• SMILES: Cc1cc(Cc2csc(-c3ccc4c(c3)CC3CCC3C4)c2)c(C)cc1CC[N+](=O)[O-]
• InChI: InChI=1S/C27H29NO2S/c1-17-10-25(18(2)9-20(17)7-8-28(29)30)11-19-12-27(31-16-19)24-6-5-23-13-21-3-4-22(21)14-26(23)15-24/h5-6,9-10,12,15-16,21-22H,3-4,7-8,11,13-14H2,1-2H3
• InChIKey: VHCRNMTWYXBLAN-UHFFFAOYSA-N
• XLogP: 6.57
• 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	431.60
LogP ≤ 5	6.57
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-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene?

The IUPAC name of 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene (CID 144794778) is 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene.

What is the SMILES notation for 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene?

The canonical SMILES for 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene is Cc1cc(Cc2csc(-c3ccc4c(c3)CC3CCC3C4)c2)c(C)cc1CC[N+](=O)[O-].

What is the InChIKey of 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene?

The InChIKey is VHCRNMTWYXBLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2S/c1-17-10-25(18(2)9-20(17)7-8-28(29)30)11-19-12-27(31-16-19)24-6-5-23-13-21-3-4-22(21)14-26(23)15-24/h5-6,9-10,12,15-16,21-22H,3-4,7-8,11,13-14H2,1-2H3.

What are the key properties of 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene?

2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene has a molecular weight of 431.60 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-5-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene is sourced from PubChem (CID 144794778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).