2-[(2-ethylphenyl)methyl]thiophene;(3Z,5Z)-6-(nitromethyl)undeca-3,5-dien-1-yne

C25H31NO2S — CID 143324885

IUPAC2-[(2-ethylphenyl)methyl]thiophene;(3Z,5Z)-6-(nitromethyl)undeca-3,5-dien-1-yne
SMILESC#C/C=C\C=C(\CCCCC)C[N+](=O)[O-].CCc1ccccc1Cc1cccs1
InChIInChI=1S/C13H14S.C12H17NO2/c1-2-11-6-3-4-7-12(11)10-13-8-5-9-14-13;1-3-5-7-9-12(11-13(14)15)10-8-6-4-2/h3-9H,2,10H2,1H3;1,5,7,9H,4,6,8,10-11H2,2H3/b;7-5-,12-9-
InChIKeyMAZQWMDGTRAMFX-BYZFKGTASA-N
MW409.60 g/mol
LogP6.86
Rot. Bonds10

About 2-[(2-ethylphenyl)methyl]thiophene;(3Z,5Z)-6-(nitromethyl)undeca-3,5-dien-1-yne

2-[(2-ethylphenyl)methyl]thiophene;(3Z,5Z)-6-(nitromethyl)undeca-3,5-dien-1-yne (PubChem CID 143324885) has the molecular formula C25H31NO2S and a molecular weight of 409.60 g/mol. Its IUPAC name is 2-[(2-ethylphenyl)methyl]thiophene;(3Z,5Z)-6-(nitromethyl)undeca-3,5-dien-1-yne.

Molecular Properties

Compound Name2-[(2-ethylphenyl)methyl]thiophene;(3Z,5Z)-6-(nitromethyl)undeca-3,5-dien-1-yne
PubChem CID143324885
Molecular FormulaC25H31NO2S
Molecular Weight409.60 g/mol
Exact Mass409.21
IUPAC Name2-[(2-ethylphenyl)methyl]thiophene;(3Z,5Z)-6-(nitromethyl)undeca-3,5-dien-1-yne
SMILESC#C/C=C\C=C(\CCCCC)C[N+](=O)[O-].CCc1ccccc1Cc1cccs1
InChIInChI=1S/C13H14S.C12H17NO2/c1-2-11-6-3-4-7-12(11)10-13-8-5-9-14-13;1-3-5-7-9-12(11-13(14)15)10-8-6-4-2/h3-9H,2,10H2,1H3;1,5,7,9H,4,6,8,10-11H2,2H3/b;7-5-,12-9-
InChIKeyMAZQWMDGTRAMFX-BYZFKGTASA-N
XLogP6.86
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Nitro-3-phenylpropan-2-yl)thiophene
CID 85766213
2-(2-Nitro-1-phenylethyl)thiophene
CID 71339398
2-[(E)-2-nitro-1-phenylethenyl]thiophene
CID 134890415
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-[Nitro(phenyl)methyl]thiophene
CID 89648122
2-[2-[(E)-2-nitroethenyl]phenyl]thiophene
CID 137727595
2-(Cyclohexen-1-yl)-4-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]thiophene
CID 144794626
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
bis(4-methylphenyl)-[(2R)-1-nitro-4-thiophen-2-ylbutan-2-yl]-sulfanylidene-lambda5-phosphane
CID 156636047
2-[2-(2-Nitroethenyl)phenyl]thiophene
CID 174698979

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylphenyl)methyl]thiophene;(3Z,5Z)-6-(nitromethyl)undeca-3,5-dien-1-yne?
The IUPAC name of 2-[(2-ethylphenyl)methyl]thiophene;(3Z,5Z)-6-(nitromethyl)undeca-3,5-dien-1-yne (CID 143324885) is 2-[(2-ethylphenyl)methyl]thiophene;(3Z,5Z)-6-(nitromethyl)undeca-3,5-dien-1-yne.
What is the SMILES notation for 2-[(2-ethylphenyl)methyl]thiophene;(3Z,5Z)-6-(nitromethyl)undeca-3,5-dien-1-yne?
The canonical SMILES for 2-[(2-ethylphenyl)methyl]thiophene;(3Z,5Z)-6-(nitromethyl)undeca-3,5-dien-1-yne is C#C/C=C\C=C(\CCCCC)C[N+](=O)[O-].CCc1ccccc1Cc1cccs1.
What is the InChIKey of 2-[(2-ethylphenyl)methyl]thiophene;(3Z,5Z)-6-(nitromethyl)undeca-3,5-dien-1-yne?
The InChIKey is MAZQWMDGTRAMFX-BYZFKGTASA-N. The full InChI is InChI=1S/C13H14S.C12H17NO2/c1-2-11-6-3-4-7-12(11)10-13-8-5-9-14-13;1-3-5-7-9-12(11-13(14)15)10-8-6-4-2/h3-9H,2,10H2,1H3;1,5,7,9H,4,6,8,10-11H2,2H3/b;7-5-,12-9-.
What are the key properties of 2-[(2-ethylphenyl)methyl]thiophene;(3Z,5Z)-6-(nitromethyl)undeca-3,5-dien-1-yne?
2-[(2-ethylphenyl)methyl]thiophene;(3Z,5Z)-6-(nitromethyl)undeca-3,5-dien-1-yne has a molecular weight of 409.60 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylphenyl)methyl]thiophene;(3Z,5Z)-6-(nitromethyl)undeca-3,5-dien-1-yne is sourced from PubChem (CID 143324885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).