2-(cyclopentylmethyl)-5-[(1S,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]thiophene

C22H27NO4S — CID 11795335

About 2-(cyclopentylmethyl)-5-[(1S,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]thiophene

2-(cyclopentylmethyl)-5-[(1S,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]thiophene (PubChem CID 11795335) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-5-[(1S,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]thiophene.

Molecular Properties

• Compound Name: 2-(cyclopentylmethyl)-5-[(1S,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]thiophene
• PubChem CID: 11795335
• Molecular Formula: C22H27NO4S
• Molecular Weight: 401.53 g/mol
• Exact Mass: 401.17
• IUPAC Name: 2-(cyclopentylmethyl)-5-[(1S,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]thiophene
• SMILES: COc1cc2c(cc1OC)[C@H](c1ccc(CC3CCCC3)s1)[C@@H]([N+](=O)[O-])CC2
• InChI: InChI=1S/C22H27NO4S/c1-26-19-12-15-7-9-18(23(24)25)22(17(15)13-20(19)27-2)21-10-8-16(28-21)11-14-5-3-4-6-14/h8,10,12-14,18,22H,3-7,9,11H2,1-2H3/t18-,22-/m0/s1
• InChIKey: HQVIRFLAVWEVPX-AVRDEDQJSA-N
• XLogP: 5.22
• TPSA: 61.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.53
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(cyclopentylmethyl)-5-[(1S,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]thiophene?

The IUPAC name of 2-(cyclopentylmethyl)-5-[(1S,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]thiophene (CID 11795335) is 2-(cyclopentylmethyl)-5-[(1S,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]thiophene.

What is the SMILES notation for 2-(cyclopentylmethyl)-5-[(1S,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]thiophene?

The canonical SMILES for 2-(cyclopentylmethyl)-5-[(1S,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]thiophene is COc1cc2c(cc1OC)[C@H](c1ccc(CC3CCCC3)s1)[C@@H]([N+](=O)[O-])CC2.

What is the InChIKey of 2-(cyclopentylmethyl)-5-[(1S,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]thiophene?

The InChIKey is HQVIRFLAVWEVPX-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-26-19-12-15-7-9-18(23(24)25)22(17(15)13-20(19)27-2)21-10-8-16(28-21)11-14-5-3-4-6-14/h8,10,12-14,18,22H,3-7,9,11H2,1-2H3/t18-,22-/m0/s1.

What are the key properties of 2-(cyclopentylmethyl)-5-[(1S,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]thiophene?

2-(cyclopentylmethyl)-5-[(1S,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]thiophene has a molecular weight of 401.53 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopentylmethyl)-5-[(1S,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]thiophene is sourced from PubChem (CID 11795335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).