(E)-3-(5-bromothiophen-2-yl)-N-[[2-(methoxymethyl)phenyl]methyl]prop-2-enamide

C16H16BrNO2S — CID 33066191

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[[2-(methoxymethyl)phenyl]methyl]prop-2-enamide
SMILESCOCc1ccccc1CNC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C16H16BrNO2S/c1-20-11-13-5-3-2-4-12(13)10-18-16(19)9-7-14-6-8-15(17)21-14/h2-9H,10-11H2,1H3,(H,18,19)/b9-7+
InChIKeyXMRNVFKDNIZMJL-VQHVLOKHSA-N
MW366.28 g/mol
LogP3.99
Rot. Bonds6

About (E)-3-(5-bromothiophen-2-yl)-N-[[2-(methoxymethyl)phenyl]methyl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[[2-(methoxymethyl)phenyl]methyl]prop-2-enamide (PubChem CID 33066191) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[[2-(methoxymethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[[2-(methoxymethyl)phenyl]methyl]prop-2-enamide
PubChem CID33066191
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[[2-(methoxymethyl)phenyl]methyl]prop-2-enamide
SMILESCOCc1ccccc1CNC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C16H16BrNO2S/c1-20-11-13-5-3-2-4-12(13)10-18-16(19)9-7-14-6-8-15(17)21-14/h2-9H,10-11H2,1H3,(H,18,19)/b9-7+
InChIKeyXMRNVFKDNIZMJL-VQHVLOKHSA-N
XLogP3.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.99
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-(methoxymethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[[2-(methoxymethyl)phenyl]methyl]prop-2-enamide (CID 33066191) is (E)-3-(5-bromothiophen-2-yl)-N-[[2-(methoxymethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[[2-(methoxymethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[[2-(methoxymethyl)phenyl]methyl]prop-2-enamide is COCc1ccccc1CNC(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[[2-(methoxymethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is XMRNVFKDNIZMJL-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c1-20-11-13-5-3-2-4-12(13)10-18-16(19)9-7-14-6-8-15(17)21-14/h2-9H,10-11H2,1H3,(H,18,19)/b9-7+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[[2-(methoxymethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[[2-(methoxymethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 366.28 g/mol, XLogP of 3.99, 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-(methoxymethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 33066191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).