2-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylprop-1-enyl]-1-benzothiophene

C25H27NO2S2 — CID 144794733

About 2-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylprop-1-enyl]-1-benzothiophene

2-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylprop-1-enyl]-1-benzothiophene (PubChem CID 144794733) has the molecular formula C25H27NO2S2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 2-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylprop-1-enyl]-1-benzothiophene.

Molecular Properties

• Compound Name: 2-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylprop-1-enyl]-1-benzothiophene
• PubChem CID: 144794733
• Molecular Formula: C25H27NO2S2
• Molecular Weight: 437.63 g/mol
• Exact Mass: 437.15
• IUPAC Name: 2-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylprop-1-enyl]-1-benzothiophene
• SMILES: C/C=C(\S/C=C(\C)Cc1cc(C)c(CC[N+](=O)[O-])cc1C)c1cc2ccccc2s1
• InChI: InChI=1S/C25H27NO2S2/c1-5-23(25-15-21-8-6-7-9-24(21)30-25)29-16-17(2)12-22-14-18(3)20(13-19(22)4)10-11-26(27)28/h5-9,13-16H,10-12H2,1-4H3/b17-16+,23-5-
• InChIKey: GKGMCIJRGYBWTQ-HSTGVCDBSA-N
• XLogP: 7.58
• TPSA: 43.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.63
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylprop-1-enyl]-1-benzothiophene?

The IUPAC name of 2-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylprop-1-enyl]-1-benzothiophene (CID 144794733) is 2-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylprop-1-enyl]-1-benzothiophene.

What is the SMILES notation for 2-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylprop-1-enyl]-1-benzothiophene?

The canonical SMILES for 2-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylprop-1-enyl]-1-benzothiophene is C/C=C(\S/C=C(\C)Cc1cc(C)c(CC[N+](=O)[O-])cc1C)c1cc2ccccc2s1.

What is the InChIKey of 2-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylprop-1-enyl]-1-benzothiophene?

The InChIKey is GKGMCIJRGYBWTQ-HSTGVCDBSA-N. The full InChI is InChI=1S/C25H27NO2S2/c1-5-23(25-15-21-8-6-7-9-24(21)30-25)29-16-17(2)12-22-14-18(3)20(13-19(22)4)10-11-26(27)28/h5-9,13-16H,10-12H2,1-4H3/b17-16+,23-5-.

What are the key properties of 2-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylprop-1-enyl]-1-benzothiophene?

2-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylprop-1-enyl]-1-benzothiophene has a molecular weight of 437.63 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylprop-1-enyl]-1-benzothiophene is sourced from PubChem (CID 144794733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).