2-methyl-5-[(5-methylthiophen-2-yl)-(3-nitrophenyl)methyl]thiophene

C17H15NO2S2 — CID 2753246

IUPAC2-methyl-5-[(5-methylthiophen-2-yl)-(3-nitrophenyl)methyl]thiophene
SMILESCc1ccc(C(c2cccc([N+](=O)[O-])c2)c2ccc(C)s2)s1
InChIInChI=1S/C17H15NO2S2/c1-11-6-8-15(21-11)17(16-9-7-12(2)22-16)13-4-3-5-14(10-13)18(19)20/h3-10,17H,1-2H3
InChIKeyOJIAMSNMIKJEBZ-UHFFFAOYSA-N
MW329.45 g/mol
LogP5.51
Rot. Bonds4

About 2-methyl-5-[(5-methylthiophen-2-yl)-(3-nitrophenyl)methyl]thiophene

2-methyl-5-[(5-methylthiophen-2-yl)-(3-nitrophenyl)methyl]thiophene (PubChem CID 2753246) has the molecular formula C17H15NO2S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-methyl-5-[(5-methylthiophen-2-yl)-(3-nitrophenyl)methyl]thiophene.

Molecular Properties

Compound Name2-methyl-5-[(5-methylthiophen-2-yl)-(3-nitrophenyl)methyl]thiophene
PubChem CID2753246
Molecular FormulaC17H15NO2S2
Molecular Weight329.45 g/mol
Exact Mass329.05
IUPAC Name2-methyl-5-[(5-methylthiophen-2-yl)-(3-nitrophenyl)methyl]thiophene
SMILESCc1ccc(C(c2cccc([N+](=O)[O-])c2)c2ccc(C)s2)s1
InChIInChI=1S/C17H15NO2S2/c1-11-6-8-15(21-11)17(16-9-7-12(2)22-16)13-4-3-5-14(10-13)18(19)20/h3-10,17H,1-2H3
InChIKeyOJIAMSNMIKJEBZ-UHFFFAOYSA-N
XLogP5.51
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.45
LogP ≤ 55.51
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(5-methylthiophen-2-yl)-(3-nitrophenyl)methyl]thiophene?
The IUPAC name of 2-methyl-5-[(5-methylthiophen-2-yl)-(3-nitrophenyl)methyl]thiophene (CID 2753246) is 2-methyl-5-[(5-methylthiophen-2-yl)-(3-nitrophenyl)methyl]thiophene.
What is the SMILES notation for 2-methyl-5-[(5-methylthiophen-2-yl)-(3-nitrophenyl)methyl]thiophene?
The canonical SMILES for 2-methyl-5-[(5-methylthiophen-2-yl)-(3-nitrophenyl)methyl]thiophene is Cc1ccc(C(c2cccc([N+](=O)[O-])c2)c2ccc(C)s2)s1.
What is the InChIKey of 2-methyl-5-[(5-methylthiophen-2-yl)-(3-nitrophenyl)methyl]thiophene?
The InChIKey is OJIAMSNMIKJEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S2/c1-11-6-8-15(21-11)17(16-9-7-12(2)22-16)13-4-3-5-14(10-13)18(19)20/h3-10,17H,1-2H3.
What are the key properties of 2-methyl-5-[(5-methylthiophen-2-yl)-(3-nitrophenyl)methyl]thiophene?
2-methyl-5-[(5-methylthiophen-2-yl)-(3-nitrophenyl)methyl]thiophene has a molecular weight of 329.45 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(5-methylthiophen-2-yl)-(3-nitrophenyl)methyl]thiophene is sourced from PubChem (CID 2753246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).