2-(cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene

C21H25NO2S — CID 144794626

IUPAC2-(cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene
SMILESCc1cc(Cc2csc(C3=CCCCC3)c2)c(C)cc1CC[N+](=O)[O-]
InChIInChI=1S/C21H25NO2S/c1-15-11-20(16(2)10-19(15)8-9-22(23)24)12-17-13-21(25-14-17)18-6-4-3-5-7-18/h6,10-11,13-14H,3-5,7-9,12H2,1-2H3
InChIKeyUIVMJLNOTPWOAH-UHFFFAOYSA-N
MW355.50 g/mol
LogP5.73
Rot. Bonds6

About 2-(cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene

2-(cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene (PubChem CID 144794626) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene
PubChem CID144794626
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name2-(cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene
SMILESCc1cc(Cc2csc(C3=CCCCC3)c2)c(C)cc1CC[N+](=O)[O-]
InChIInChI=1S/C21H25NO2S/c1-15-11-20(16(2)10-19(15)8-9-22(23)24)12-17-13-21(25-14-17)18-6-4-3-5-7-18/h6,10-11,13-14H,3-5,7-9,12H2,1-2H3
InChIKeyUIVMJLNOTPWOAH-UHFFFAOYSA-N
XLogP5.73
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.50
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Methylphenyl)-3-nitro-6-(2-thienyl)-2h-thiopyran
CID 15518930
2-(1-Nitro-3-phenylpropan-2-yl)thiophene
CID 85766213
4-[[2,5-Dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene
CID 144794863
2-(2-Nitro-1-phenylethyl)thiophene
CID 71339398
2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile
CID 101374923
2-[(1R)-2-nitro-1-phenylethyl]thiophene
CID 134969430
2-Methyl-5-(2-nitro-1-phenylethyl)thiophene
CID 102282510
2-(4-Methyl-benzyl)-5-(2-nitro-ethyl)-thiophene
CID 59255460
2-[(2-ethylphenyl)methyl]thiophene;(3Z,5Z)-6-(nitromethyl)undeca-3,5-dien-1-yne
CID 143324885
2-[4-[6-Ethyl-3,4-dimethyl-2-(2-prop-1-en-2-ylthiophen-3-yl)phenyl]phenyl]ethanamine
CID 144258491
5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-4H-thiopyran
CID 144794633
2-[4-[[5-(3,4-Dimethylphenyl)thiophen-3-yl]methyl]-2,5-dimethylphenyl]ethanamine
CID 144794699

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene?
The IUPAC name of 2-(cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene (CID 144794626) is 2-(cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene.
What is the SMILES notation for 2-(cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene?
The canonical SMILES for 2-(cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene is Cc1cc(Cc2csc(C3=CCCCC3)c2)c(C)cc1CC[N+](=O)[O-].
What is the InChIKey of 2-(cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene?
The InChIKey is UIVMJLNOTPWOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-15-11-20(16(2)10-19(15)8-9-22(23)24)12-17-13-21(25-14-17)18-6-4-3-5-7-18/h6,10-11,13-14H,3-5,7-9,12H2,1-2H3.
What are the key properties of 2-(cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene?
2-(cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene has a molecular weight of 355.50 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene is sourced from PubChem (CID 144794626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).