2-iodo-5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophene

C17H13IS2 — CID 53330305

IUPAC2-iodo-5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophene
SMILESCc1ccc(/C=C/c2ccc(-c3ccc(I)s3)s2)cc1
InChIInChI=1S/C17H13IS2/c1-12-2-4-13(5-3-12)6-7-14-8-9-15(19-14)16-10-11-17(18)20-16/h2-11H,1H3/b7-6+
InChIKeyQFMSPLCBWBUMTR-VOTSOKGWSA-N
MW408.33 g/mol
LogP6.56
Rot. Bonds3

About 2-iodo-5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophene

2-iodo-5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophene (PubChem CID 53330305) has the molecular formula C17H13IS2 and a molecular weight of 408.33 g/mol. Its IUPAC name is 2-iodo-5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2-iodo-5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophene
PubChem CID53330305
Molecular FormulaC17H13IS2
Molecular Weight408.33 g/mol
Exact Mass407.95
IUPAC Name2-iodo-5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophene
SMILESCc1ccc(/C=C/c2ccc(-c3ccc(I)s3)s2)cc1
InChIInChI=1S/C17H13IS2/c1-12-2-4-13(5-3-12)6-7-14-8-9-15(19-14)16-10-11-17(18)20-16/h2-11H,1H3/b7-6+
InChIKeyQFMSPLCBWBUMTR-VOTSOKGWSA-N
XLogP6.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.33
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophene?
The IUPAC name of 2-iodo-5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophene (CID 53330305) is 2-iodo-5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophene.
What is the SMILES notation for 2-iodo-5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophene?
The canonical SMILES for 2-iodo-5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophene is Cc1ccc(/C=C/c2ccc(-c3ccc(I)s3)s2)cc1.
What is the InChIKey of 2-iodo-5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophene?
The InChIKey is QFMSPLCBWBUMTR-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H13IS2/c1-12-2-4-13(5-3-12)6-7-14-8-9-15(19-14)16-10-11-17(18)20-16/h2-11H,1H3/b7-6+.
What are the key properties of 2-iodo-5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophene?
2-iodo-5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophene has a molecular weight of 408.33 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophene is sourced from PubChem (CID 53330305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).