4-(4-bromophenyl)-2-ethyl-5-formylthiophene-3-carbonitrile

C14H10BrNOS — CID 89107889

IUPAC4-(4-bromophenyl)-2-ethyl-5-formylthiophene-3-carbonitrile
SMILESCCc1sc(C=O)c(-c2ccc(Br)cc2)c1C#N
InChIInChI=1S/C14H10BrNOS/c1-2-12-11(7-16)14(13(8-17)18-12)9-3-5-10(15)6-4-9/h3-6,8H,2H2,1H3
InChIKeyWPQHGHNJNUODEN-UHFFFAOYSA-N
MW320.21 g/mol
LogP4.42
Rot. Bonds3

About 4-(4-bromophenyl)-2-ethyl-5-formylthiophene-3-carbonitrile

4-(4-bromophenyl)-2-ethyl-5-formylthiophene-3-carbonitrile (PubChem CID 89107889) has the molecular formula C14H10BrNOS and a molecular weight of 320.21 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-ethyl-5-formylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-ethyl-5-formylthiophene-3-carbonitrile
PubChem CID89107889
Molecular FormulaC14H10BrNOS
Molecular Weight320.21 g/mol
Exact Mass318.97
IUPAC Name4-(4-bromophenyl)-2-ethyl-5-formylthiophene-3-carbonitrile
SMILESCCc1sc(C=O)c(-c2ccc(Br)cc2)c1C#N
InChIInChI=1S/C14H10BrNOS/c1-2-12-11(7-16)14(13(8-17)18-12)9-3-5-10(15)6-4-9/h3-6,8H,2H2,1H3
InChIKeyWPQHGHNJNUODEN-UHFFFAOYSA-N
XLogP4.42
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-ethyl-5-formylthiophene-3-carbonitrile?
The IUPAC name of 4-(4-bromophenyl)-2-ethyl-5-formylthiophene-3-carbonitrile (CID 89107889) is 4-(4-bromophenyl)-2-ethyl-5-formylthiophene-3-carbonitrile.
What is the SMILES notation for 4-(4-bromophenyl)-2-ethyl-5-formylthiophene-3-carbonitrile?
The canonical SMILES for 4-(4-bromophenyl)-2-ethyl-5-formylthiophene-3-carbonitrile is CCc1sc(C=O)c(-c2ccc(Br)cc2)c1C#N.
What is the InChIKey of 4-(4-bromophenyl)-2-ethyl-5-formylthiophene-3-carbonitrile?
The InChIKey is WPQHGHNJNUODEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNOS/c1-2-12-11(7-16)14(13(8-17)18-12)9-3-5-10(15)6-4-9/h3-6,8H,2H2,1H3.
What are the key properties of 4-(4-bromophenyl)-2-ethyl-5-formylthiophene-3-carbonitrile?
4-(4-bromophenyl)-2-ethyl-5-formylthiophene-3-carbonitrile has a molecular weight of 320.21 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-ethyl-5-formylthiophene-3-carbonitrile is sourced from PubChem (CID 89107889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).