(E)-3-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide

C16H16BrNO2S — CID 38737797

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)N(C)Cc1cccs1
InChIInChI=1S/C16H16BrNO2S/c1-18(11-14-4-3-9-21-14)16(19)8-5-12-10-13(17)6-7-15(12)20-2/h3-10H,11H2,1-2H3/b8-5+
InChIKeyOXCZSAXQWNGWSJ-VMPITWQZSA-N
MW366.28 g/mol
LogP4.19
Rot. Bonds5

About (E)-3-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 38737797) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID38737797
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)N(C)Cc1cccs1
InChIInChI=1S/C16H16BrNO2S/c1-18(11-14-4-3-9-21-14)16(19)8-5-12-10-13(17)6-7-15(12)20-2/h3-10H,11H2,1-2H3/b8-5+
InChIKeyOXCZSAXQWNGWSJ-VMPITWQZSA-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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Related Compounds

(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 2531167
4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid
CID 43240370
3-[5-bromo-2-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 76975003
(E)-3-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 26905554
(E)-N-cyclopropyl-3-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 134004442
3-(5-chloro-2-methoxyphenyl)-N-[(3-chlorophenyl)methyl]-N-methylprop-2-enamide
CID 55875195
(E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 9194332
(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 9107617
4-bromo-2-hydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 47435985
2-(2,5-dimethoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 78806385
(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 99141410
N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 17117563

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 38737797) is (E)-3-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)N(C)Cc1cccs1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is OXCZSAXQWNGWSJ-VMPITWQZSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c1-18(11-14-4-3-9-21-14)16(19)8-5-12-10-13(17)6-7-15(12)20-2/h3-10H,11H2,1-2H3/b8-5+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-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-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 38737797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).