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

C26H29NO2S2 — CID 144795041

IUPAC5-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1-benzothiophene
SMILESCC/C=C(\S/C=C(\C)Cc1cc(C)c(CC[N+](=O)[O-])cc1C)c1ccc2sccc2c1
InChIInChI=1S/C26H29NO2S2/c1-5-6-25(22-7-8-26-23(16-22)10-12-30-26)31-17-18(2)13-24-15-19(3)21(14-20(24)4)9-11-27(28)29/h6-8,10,12,14-17H,5,9,11,13H2,1-4H3/b18-17+,25-6-
InChIKeyRMTABZHDWMDCIK-WSEAVTPOSA-N
MW451.66 g/mol
LogP7.97
Rot. Bonds9

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

5-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1-benzothiophene (PubChem CID 144795041) has the molecular formula C26H29NO2S2 and a molecular weight of 451.66 g/mol. Its IUPAC name is 5-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1-benzothiophene.

Molecular Properties

Compound Name5-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1-benzothiophene
PubChem CID144795041
Molecular FormulaC26H29NO2S2
Molecular Weight451.66 g/mol
Exact Mass451.16
IUPAC Name5-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1-benzothiophene
SMILESCC/C=C(\S/C=C(\C)Cc1cc(C)c(CC[N+](=O)[O-])cc1C)c1ccc2sccc2c1
InChIInChI=1S/C26H29NO2S2/c1-5-6-25(22-7-8-26-23(16-22)10-12-30-26)31-17-18(2)13-24-15-19(3)21(14-20(24)4)9-11-27(28)29/h6-8,10,12,14-17H,5,9,11,13H2,1-4H3/b18-17+,25-6-
InChIKeyRMTABZHDWMDCIK-WSEAVTPOSA-N
XLogP7.97
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2,5-Dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene
CID 144794863
1,4-dimethyl-2-[(Z)-2-nitroethenyl]dibenzothiophene
CID 5381497
2-(3-Nitrosopropyl)dibenzothiophene
CID 54354246
5-Hexyl-4-(nitrosomethyl)thieno[3,2-g][1]benzothiole
CID 123979592
2-(Cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene
CID 144794626
2-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylprop-1-enyl]-1-benzothiophene
CID 144794733
4-[1-[2,5-dimethyl-4-(2-nitroethyl)phenyl]ethyl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophene
CID 144795049
2-(7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene
CID 163844626
1,4-Dimethyl-2-(2-nitroethenyl)dibenzothiophene
CID 273718
1,4-dimethyl-2-[(E)-2-nitroethenyl]dibenzothiophene
CID 5956370
4-methyl-3-[(E)-2-nitroethenyl]dibenzothiophene
CID 21819132
2-[1-(3,4-Dimethylphenyl)-2-nitroethyl]thiophene
CID 57381349

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1-benzothiophene?
The IUPAC name of 5-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1-benzothiophene (CID 144795041) is 5-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1-benzothiophene.
What is the SMILES notation for 5-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1-benzothiophene?
The canonical SMILES for 5-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1-benzothiophene is CC/C=C(\S/C=C(\C)Cc1cc(C)c(CC[N+](=O)[O-])cc1C)c1ccc2sccc2c1.
What is the InChIKey of 5-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1-benzothiophene?
The InChIKey is RMTABZHDWMDCIK-WSEAVTPOSA-N. The full InChI is InChI=1S/C26H29NO2S2/c1-5-6-25(22-7-8-26-23(16-22)10-12-30-26)31-17-18(2)13-24-15-19(3)21(14-20(24)4)9-11-27(28)29/h6-8,10,12,14-17H,5,9,11,13H2,1-4H3/b18-17+,25-6-.
What are the key properties of 5-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1-benzothiophene?
5-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1-benzothiophene has a molecular weight of 451.66 g/mol, XLogP of 7.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1-benzothiophene is sourced from PubChem (CID 144795041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).