(2E,4E)-N-[(4-bromothiophen-2-yl)methyl]-N-methylhexa-2,4-dienamide

C12H14BrNOS — CID 55028857

IUPAC(2E,4E)-N-[(4-bromothiophen-2-yl)methyl]-N-methylhexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H14BrNOS/c1-3-4-5-6-12(15)14(2)8-11-7-10(13)9-16-11/h3-7,9H,8H2,1-2H3/b4-3+,6-5+
InChIKeyBKQOWVNEAXWOEU-VNKDHWASSA-N
MW300.22 g/mol
LogP3.60
Rot. Bonds4

About (2E,4E)-N-[(4-bromothiophen-2-yl)methyl]-N-methylhexa-2,4-dienamide

(2E,4E)-N-[(4-bromothiophen-2-yl)methyl]-N-methylhexa-2,4-dienamide (PubChem CID 55028857) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is (2E,4E)-N-[(4-bromothiophen-2-yl)methyl]-N-methylhexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[(4-bromothiophen-2-yl)methyl]-N-methylhexa-2,4-dienamide
PubChem CID55028857
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name(2E,4E)-N-[(4-bromothiophen-2-yl)methyl]-N-methylhexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H14BrNOS/c1-3-4-5-6-12(15)14(2)8-11-7-10(13)9-16-11/h3-7,9H,8H2,1-2H3/b4-3+,6-5+
InChIKeyBKQOWVNEAXWOEU-VNKDHWASSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromophenyl)methyl]-N-methylhexa-2,4-dienamide
CID 60636157
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
(E)-N-[(4-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 55742689
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 114328199
N-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide
CID 107987924
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid
CID 54984285
N-[(4-bromothiophen-2-yl)methyl]-N,2,4,5-tetramethylfuran-3-carboxamide
CID 47288271
2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanediamide
CID 54872226
N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,5-dimethylbenzamide
CID 112695551
3-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanamide
CID 60947450
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-methylsulfanylpropanamide
CID 55028858
3-amino-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 62670361

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[(4-bromothiophen-2-yl)methyl]-N-methylhexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[(4-bromothiophen-2-yl)methyl]-N-methylhexa-2,4-dienamide (CID 55028857) is (2E,4E)-N-[(4-bromothiophen-2-yl)methyl]-N-methylhexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[(4-bromothiophen-2-yl)methyl]-N-methylhexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[(4-bromothiophen-2-yl)methyl]-N-methylhexa-2,4-dienamide is C/C=C/C=C/C(=O)N(C)Cc1cc(Br)cs1.
What is the InChIKey of (2E,4E)-N-[(4-bromothiophen-2-yl)methyl]-N-methylhexa-2,4-dienamide?
The InChIKey is BKQOWVNEAXWOEU-VNKDHWASSA-N. The full InChI is InChI=1S/C12H14BrNOS/c1-3-4-5-6-12(15)14(2)8-11-7-10(13)9-16-11/h3-7,9H,8H2,1-2H3/b4-3+,6-5+.
What are the key properties of (2E,4E)-N-[(4-bromothiophen-2-yl)methyl]-N-methylhexa-2,4-dienamide?
(2E,4E)-N-[(4-bromothiophen-2-yl)methyl]-N-methylhexa-2,4-dienamide has a molecular weight of 300.22 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[(4-bromothiophen-2-yl)methyl]-N-methylhexa-2,4-dienamide is sourced from PubChem (CID 55028857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).