(E)-3-(5-bromothiophen-2-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide

C17H18BrFN2OS — CID 43011813

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide
SMILESCN(C)C(CNC(=O)/C=C/c1ccc(Br)s1)c1cccc(F)c1
InChIInChI=1S/C17H18BrFN2OS/c1-21(2)15(12-4-3-5-13(19)10-12)11-20-17(22)9-7-14-6-8-16(18)23-14/h3-10,15H,11H2,1-2H3,(H,20,22)/b9-7+
InChIKeySLKQZZRMSLJJIT-VQHVLOKHSA-N
MW397.31 g/mol
LogP4.08
Rot. Bonds6

About (E)-3-(5-bromothiophen-2-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide (PubChem CID 43011813) has the molecular formula C17H18BrFN2OS and a molecular weight of 397.31 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide
PubChem CID43011813
Molecular FormulaC17H18BrFN2OS
Molecular Weight397.31 g/mol
Exact Mass396.03
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide
SMILESCN(C)C(CNC(=O)/C=C/c1ccc(Br)s1)c1cccc(F)c1
InChIInChI=1S/C17H18BrFN2OS/c1-21(2)15(12-4-3-5-13(19)10-12)11-20-17(22)9-7-14-6-8-16(18)23-14/h3-10,15H,11H2,1-2H3,(H,20,22)/b9-7+
InChIKeySLKQZZRMSLJJIT-VQHVLOKHSA-N
XLogP4.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide (CID 43011813) is (E)-3-(5-bromothiophen-2-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide is CN(C)C(CNC(=O)/C=C/c1ccc(Br)s1)c1cccc(F)c1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide?
The InChIKey is SLKQZZRMSLJJIT-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H18BrFN2OS/c1-21(2)15(12-4-3-5-13(19)10-12)11-20-17(22)9-7-14-6-8-16(18)23-14/h3-10,15H,11H2,1-2H3,(H,20,22)/b9-7+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide has a molecular weight of 397.31 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 43011813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).