5-[2-[4-[(E)-hex-2-enoxy]phenyl]ethynyl]thiophene-2-carbonitrile

C19H17NOS — CID 23432281

IUPAC5-[2-[4-[(E)-hex-2-enoxy]phenyl]ethynyl]thiophene-2-carbonitrile
SMILESCCC/C=C/COc1ccc(C#Cc2ccc(C#N)s2)cc1
InChIInChI=1S/C19H17NOS/c1-2-3-4-5-14-21-17-9-6-16(7-10-17)8-11-18-12-13-19(15-20)22-18/h4-7,9-10,12-13H,2-3,14H2,1H3/b5-4+
InChIKeyBKAPYNDVDXECQZ-SNAWJCMRSA-N
MW307.42 g/mol
LogP4.75
Rot. Bonds5

About 5-[2-[4-[(E)-hex-2-enoxy]phenyl]ethynyl]thiophene-2-carbonitrile

5-[2-[4-[(E)-hex-2-enoxy]phenyl]ethynyl]thiophene-2-carbonitrile (PubChem CID 23432281) has the molecular formula C19H17NOS and a molecular weight of 307.42 g/mol. Its IUPAC name is 5-[2-[4-[(E)-hex-2-enoxy]phenyl]ethynyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[2-[4-[(E)-hex-2-enoxy]phenyl]ethynyl]thiophene-2-carbonitrile
PubChem CID23432281
Molecular FormulaC19H17NOS
Molecular Weight307.42 g/mol
Exact Mass307.10
IUPAC Name5-[2-[4-[(E)-hex-2-enoxy]phenyl]ethynyl]thiophene-2-carbonitrile
SMILESCCC/C=C/COc1ccc(C#Cc2ccc(C#N)s2)cc1
InChIInChI=1S/C19H17NOS/c1-2-3-4-5-14-21-17-9-6-16(7-10-17)8-11-18-12-13-19(15-20)22-18/h4-7,9-10,12-13H,2-3,14H2,1H3/b5-4+
InChIKeyBKAPYNDVDXECQZ-SNAWJCMRSA-N
XLogP4.75
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(E)-hex-2-enoxy]phenyl]ethynyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[2-[4-[(E)-hex-2-enoxy]phenyl]ethynyl]thiophene-2-carbonitrile (CID 23432281) is 5-[2-[4-[(E)-hex-2-enoxy]phenyl]ethynyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[2-[4-[(E)-hex-2-enoxy]phenyl]ethynyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[2-[4-[(E)-hex-2-enoxy]phenyl]ethynyl]thiophene-2-carbonitrile is CCC/C=C/COc1ccc(C#Cc2ccc(C#N)s2)cc1.
What is the InChIKey of 5-[2-[4-[(E)-hex-2-enoxy]phenyl]ethynyl]thiophene-2-carbonitrile?
The InChIKey is BKAPYNDVDXECQZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H17NOS/c1-2-3-4-5-14-21-17-9-6-16(7-10-17)8-11-18-12-13-19(15-20)22-18/h4-7,9-10,12-13H,2-3,14H2,1H3/b5-4+.
What are the key properties of 5-[2-[4-[(E)-hex-2-enoxy]phenyl]ethynyl]thiophene-2-carbonitrile?
5-[2-[4-[(E)-hex-2-enoxy]phenyl]ethynyl]thiophene-2-carbonitrile has a molecular weight of 307.42 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(E)-hex-2-enoxy]phenyl]ethynyl]thiophene-2-carbonitrile is sourced from PubChem (CID 23432281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).