7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile

C18H14INOS — CID 58630706

IUPAC7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile
SMILESN#Cc1cc2cccc(O[C@@H](CCI)c3ccccc3)c2s1
InChIInChI=1S/C18H14INOS/c19-10-9-16(13-5-2-1-3-6-13)21-17-8-4-7-14-11-15(12-20)22-18(14)17/h1-8,11,16H,9-10H2/t16-/m0/s1
InChIKeyXBAYVVZQKSYZAG-INIZCTEOSA-N
MW419.29 g/mol
LogP5.72
Rot. Bonds5

About 7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile

7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile (PubChem CID 58630706) has the molecular formula C18H14INOS and a molecular weight of 419.29 g/mol. Its IUPAC name is 7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile
PubChem CID58630706
Molecular FormulaC18H14INOS
Molecular Weight419.29 g/mol
Exact Mass418.98
IUPAC Name7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile
SMILESN#Cc1cc2cccc(O[C@@H](CCI)c3ccccc3)c2s1
InChIInChI=1S/C18H14INOS/c19-10-9-16(13-5-2-1-3-6-13)21-17-8-4-7-14-11-15(12-20)22-18(14)17/h1-8,11,16H,9-10H2/t16-/m0/s1
InChIKeyXBAYVVZQKSYZAG-INIZCTEOSA-N
XLogP5.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.29
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile?
The IUPAC name of 7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile (CID 58630706) is 7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile is N#Cc1cc2cccc(O[C@@H](CCI)c3ccccc3)c2s1.
What is the InChIKey of 7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile?
The InChIKey is XBAYVVZQKSYZAG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14INOS/c19-10-9-16(13-5-2-1-3-6-13)21-17-8-4-7-14-11-15(12-20)22-18(14)17/h1-8,11,16H,9-10H2/t16-/m0/s1.
What are the key properties of 7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile?
7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile has a molecular weight of 419.29 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-3-iodo-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 58630706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).