4-[(E)-2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]ethenyl]-N,N-dimethylaniline

C18H16BrNS2 — CID 53330124

IUPAC4-[(E)-2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2ccc(-c3ccc(Br)s3)s2)cc1
InChIInChI=1S/C18H16BrNS2/c1-20(2)14-6-3-13(4-7-14)5-8-15-9-10-16(21-15)17-11-12-18(19)22-17/h3-12H,1-2H3/b8-5+
InChIKeyFBLYFCHBJODTIC-VMPITWQZSA-N
MW390.37 g/mol
LogP6.48
Rot. Bonds4

About 4-[(E)-2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 53330124) has the molecular formula C18H16BrNS2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 4-[(E)-2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]ethenyl]-N,N-dimethylaniline
PubChem CID53330124
Molecular FormulaC18H16BrNS2
Molecular Weight390.37 g/mol
Exact Mass388.99
IUPAC Name4-[(E)-2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2ccc(-c3ccc(Br)s3)s2)cc1
InChIInChI=1S/C18H16BrNS2/c1-20(2)14-6-3-13(4-7-14)5-8-15-9-10-16(21-15)17-11-12-18(19)22-17/h3-12H,1-2H3/b8-5+
InChIKeyFBLYFCHBJODTIC-VMPITWQZSA-N
XLogP6.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.37
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]ethenyl]-N,N-dimethylaniline (CID 53330124) is 4-[(E)-2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2ccc(-c3ccc(Br)s3)s2)cc1.
What is the InChIKey of 4-[(E)-2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is FBLYFCHBJODTIC-VMPITWQZSA-N. The full InChI is InChI=1S/C18H16BrNS2/c1-20(2)14-6-3-13(4-7-14)5-8-15-9-10-16(21-15)17-11-12-18(19)22-17/h3-12H,1-2H3/b8-5+.
What are the key properties of 4-[(E)-2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 390.37 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 53330124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).