(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide

C14H13BrN2OS — CID 38085432

IUPAC(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
SMILESCN(Cc1ccc(Br)s1)C(=O)/C=C/c1cccnc1
InChIInChI=1S/C14H13BrN2OS/c1-17(10-12-5-6-13(15)19-12)14(18)7-4-11-3-2-8-16-9-11/h2-9H,10H2,1H3/b7-4+
InChIKeyQCWQGDDXOSKEBW-QPJJXVBHSA-N
MW337.24 g/mol
LogP3.58
Rot. Bonds4

About (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide

(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide (PubChem CID 38085432) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
PubChem CID38085432
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
SMILESCN(Cc1ccc(Br)s1)C(=O)/C=C/c1cccnc1
InChIInChI=1S/C14H13BrN2OS/c1-17(10-12-5-6-13(15)19-12)14(18)7-4-11-3-2-8-16-9-11/h2-9H,10H2,1H3/b7-4+
InChIKeyQCWQGDDXOSKEBW-QPJJXVBHSA-N
XLogP3.58
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.58
H-Bond Donors ≤ 50
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)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide (CID 38085432) is (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide is CN(Cc1ccc(Br)s1)C(=O)/C=C/c1cccnc1.
What is the InChIKey of (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide?
The InChIKey is QCWQGDDXOSKEBW-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-17(10-12-5-6-13(15)19-12)14(18)7-4-11-3-2-8-16-9-11/h2-9H,10H2,1H3/b7-4+.
What are the key properties of (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide?
(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide has a molecular weight of 337.24 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 38085432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).