2-[(4-iodophenyl)methoxy]-4-phenylthiophene-3-carbonitrile

C18H12INOS — CID 137380518

IUPAC2-[(4-iodophenyl)methoxy]-4-phenylthiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)csc1OCc1ccc(I)cc1
InChIInChI=1S/C18H12INOS/c19-15-8-6-13(7-9-15)11-21-18-16(10-20)17(12-22-18)14-4-2-1-3-5-14/h1-9,12H,11H2
InChIKeyUHIOQFNEQSAHKI-UHFFFAOYSA-N
MW417.27 g/mol
LogP5.47
Rot. Bonds4

About 2-[(4-iodophenyl)methoxy]-4-phenylthiophene-3-carbonitrile

2-[(4-iodophenyl)methoxy]-4-phenylthiophene-3-carbonitrile (PubChem CID 137380518) has the molecular formula C18H12INOS and a molecular weight of 417.27 g/mol. Its IUPAC name is 2-[(4-iodophenyl)methoxy]-4-phenylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-iodophenyl)methoxy]-4-phenylthiophene-3-carbonitrile
PubChem CID137380518
Molecular FormulaC18H12INOS
Molecular Weight417.27 g/mol
Exact Mass416.97
IUPAC Name2-[(4-iodophenyl)methoxy]-4-phenylthiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)csc1OCc1ccc(I)cc1
InChIInChI=1S/C18H12INOS/c19-15-8-6-13(7-9-15)11-21-18-16(10-20)17(12-22-18)14-4-2-1-3-5-14/h1-9,12H,11H2
InChIKeyUHIOQFNEQSAHKI-UHFFFAOYSA-N
XLogP5.47
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.27
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-iodophenyl)methoxy]-4-phenylthiophene-3-carbonitrile?
The IUPAC name of 2-[(4-iodophenyl)methoxy]-4-phenylthiophene-3-carbonitrile (CID 137380518) is 2-[(4-iodophenyl)methoxy]-4-phenylthiophene-3-carbonitrile.
What is the SMILES notation for 2-[(4-iodophenyl)methoxy]-4-phenylthiophene-3-carbonitrile?
The canonical SMILES for 2-[(4-iodophenyl)methoxy]-4-phenylthiophene-3-carbonitrile is N#Cc1c(-c2ccccc2)csc1OCc1ccc(I)cc1.
What is the InChIKey of 2-[(4-iodophenyl)methoxy]-4-phenylthiophene-3-carbonitrile?
The InChIKey is UHIOQFNEQSAHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12INOS/c19-15-8-6-13(7-9-15)11-21-18-16(10-20)17(12-22-18)14-4-2-1-3-5-14/h1-9,12H,11H2.
What are the key properties of 2-[(4-iodophenyl)methoxy]-4-phenylthiophene-3-carbonitrile?
2-[(4-iodophenyl)methoxy]-4-phenylthiophene-3-carbonitrile has a molecular weight of 417.27 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodophenyl)methoxy]-4-phenylthiophene-3-carbonitrile is sourced from PubChem (CID 137380518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).