(E)-3-(5-bromothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide

C16H16BrNO2S — CID 51155113

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide
SMILESCOc1ccc(CN(C)C(=O)/C=C/c2ccc(Br)s2)cc1
InChIInChI=1S/C16H16BrNO2S/c1-18(11-12-3-5-13(20-2)6-4-12)16(19)10-8-14-7-9-15(17)21-14/h3-10H,11H2,1-2H3/b10-8+
InChIKeyRSWZGIDJCVJTMW-CSKARUKUSA-N
MW366.28 g/mol
LogP4.19
Rot. Bonds5

About (E)-3-(5-bromothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide (PubChem CID 51155113) 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-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide
PubChem CID51155113
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide
SMILESCOc1ccc(CN(C)C(=O)/C=C/c2ccc(Br)s2)cc1
InChIInChI=1S/C16H16BrNO2S/c1-18(11-12-3-5-13(20-2)6-4-12)16(19)10-8-14-7-9-15(17)21-14/h3-10H,11H2,1-2H3/b10-8+
InChIKeyRSWZGIDJCVJTMW-CSKARUKUSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 54.19
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)-3-(5-bromothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide (CID 51155113) is (E)-3-(5-bromothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide is COc1ccc(CN(C)C(=O)/C=C/c2ccc(Br)s2)cc1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The InChIKey is RSWZGIDJCVJTMW-CSKARUKUSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c1-18(11-12-3-5-13(20-2)6-4-12)16(19)10-8-14-7-9-15(17)21-14/h3-10H,11H2,1-2H3/b10-8+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide has a molecular weight of 366.28 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 51155113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).