(E)-3-(5-bromothiophen-3-yl)-N-butyl-2-cyanoprop-2-enamide

C12H13BrN2OS — CID 47160445

IUPAC(E)-3-(5-bromothiophen-3-yl)-N-butyl-2-cyanoprop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1csc(Br)c1
InChIInChI=1S/C12H13BrN2OS/c1-2-3-4-15-12(16)10(7-14)5-9-6-11(13)17-8-9/h5-6,8H,2-4H2,1H3,(H,15,16)/b10-5+
InChIKeyYSZYIHGKWUIJPN-BJMVGYQFSA-N
MW313.22 g/mol
LogP3.33
Rot. Bonds5

About (E)-3-(5-bromothiophen-3-yl)-N-butyl-2-cyanoprop-2-enamide

(E)-3-(5-bromothiophen-3-yl)-N-butyl-2-cyanoprop-2-enamide (PubChem CID 47160445) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-3-yl)-N-butyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-3-yl)-N-butyl-2-cyanoprop-2-enamide
PubChem CID47160445
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name(E)-3-(5-bromothiophen-3-yl)-N-butyl-2-cyanoprop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1csc(Br)c1
InChIInChI=1S/C12H13BrN2OS/c1-2-3-4-15-12(16)10(7-14)5-9-6-11(13)17-8-9/h5-6,8H,2-4H2,1H3,(H,15,16)/b10-5+
InChIKeyYSZYIHGKWUIJPN-BJMVGYQFSA-N
XLogP3.33
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(5-bromothiophen-3-yl)-N-butyl-2-cyanoprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-3-yl)-N-butyl-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-3-yl)-N-butyl-2-cyanoprop-2-enamide (CID 47160445) is (E)-3-(5-bromothiophen-3-yl)-N-butyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-3-yl)-N-butyl-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-3-yl)-N-butyl-2-cyanoprop-2-enamide is CCCCNC(=O)/C(C#N)=C/c1csc(Br)c1.
What is the InChIKey of (E)-3-(5-bromothiophen-3-yl)-N-butyl-2-cyanoprop-2-enamide?
The InChIKey is YSZYIHGKWUIJPN-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-2-3-4-15-12(16)10(7-14)5-9-6-11(13)17-8-9/h5-6,8H,2-4H2,1H3,(H,15,16)/b10-5+.
What are the key properties of (E)-3-(5-bromothiophen-3-yl)-N-butyl-2-cyanoprop-2-enamide?
(E)-3-(5-bromothiophen-3-yl)-N-butyl-2-cyanoprop-2-enamide has a molecular weight of 313.22 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-3-yl)-N-butyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 47160445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).