2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene

C22H29NO2S2 — CID 5326130

IUPAC2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene
SMILESCCCCCCCCCCCCc1ccc(C#Cc2ccc([N+](=O)[O-])s2)s1
InChIInChI=1S/C22H29NO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-14-20(26-19)15-16-21-17-18-22(27-21)23(24)25/h13-14,17-18H,2-12H2,1H3
InChIKeyHACLKSWPPNSDCY-UHFFFAOYSA-N
MW403.61 g/mol
LogP7.58
Rot. Bonds12

About 2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene

2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene (PubChem CID 5326130) has the molecular formula C22H29NO2S2 and a molecular weight of 403.61 g/mol. Its IUPAC name is 2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene.

Molecular Properties

Compound Name2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene
PubChem CID5326130
Molecular FormulaC22H29NO2S2
Molecular Weight403.61 g/mol
Exact Mass403.16
IUPAC Name2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene
SMILESCCCCCCCCCCCCc1ccc(C#Cc2ccc([N+](=O)[O-])s2)s1
InChIInChI=1S/C22H29NO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-14-20(26-19)15-16-21-17-18-22(27-21)23(24)25/h13-14,17-18H,2-12H2,1H3
InChIKeyHACLKSWPPNSDCY-UHFFFAOYSA-N
XLogP7.58
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene?
The IUPAC name of 2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene (CID 5326130) is 2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene.
What is the SMILES notation for 2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene?
The canonical SMILES for 2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene is CCCCCCCCCCCCc1ccc(C#Cc2ccc([N+](=O)[O-])s2)s1.
What is the InChIKey of 2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene?
The InChIKey is HACLKSWPPNSDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-14-20(26-19)15-16-21-17-18-22(27-21)23(24)25/h13-14,17-18H,2-12H2,1H3.
What are the key properties of 2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene?
2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene has a molecular weight of 403.61 g/mol, XLogP of 7.58, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene is sourced from PubChem (CID 5326130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).