2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(3-methoxyphenyl)acetamide

C17H19BrN2O2S — CID 9299825

IUPAC2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(3-methoxyphenyl)acetamide
SMILESC=CCN(CC(=O)Nc1cccc(OC)c1)Cc1ccc(Br)s1
InChIInChI=1S/C17H19BrN2O2S/c1-3-9-20(11-15-7-8-16(18)23-15)12-17(21)19-13-5-4-6-14(10-13)22-2/h3-8,10H,1,9,11-12H2,2H3,(H,19,21)
InChIKeyQOSKDAZCJWGXJM-UHFFFAOYSA-N
MW395.32 g/mol
LogP4.15
Rot. Bonds8

About 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(3-methoxyphenyl)acetamide

2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(3-methoxyphenyl)acetamide (PubChem CID 9299825) has the molecular formula C17H19BrN2O2S and a molecular weight of 395.32 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(3-methoxyphenyl)acetamide
PubChem CID9299825
Molecular FormulaC17H19BrN2O2S
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC Name2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(3-methoxyphenyl)acetamide
SMILESC=CCN(CC(=O)Nc1cccc(OC)c1)Cc1ccc(Br)s1
InChIInChI=1S/C17H19BrN2O2S/c1-3-9-20(11-15-7-8-16(18)23-15)12-17(21)19-13-5-4-6-14(10-13)22-2/h3-8,10H,1,9,11-12H2,2H3,(H,19,21)
InChIKeyQOSKDAZCJWGXJM-UHFFFAOYSA-N
XLogP4.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-bromothiophen-2-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium
CID 9299824
2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9299712
2-[2-(5-bromothiophen-2-yl)ethylamino]-N-(3-methoxyphenyl)acetamide
CID 106047194
2-[[2-(3-bromoanilino)-2-oxoethyl]-ethylamino]-N-(3-methoxyphenyl)acetamide
CID 9026006
2-[bis(prop-2-enyl)amino]-N-[3-(3-methylbutoxy)phenyl]acetamide
CID 54818020
2-[(3-methoxyphenyl)carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 42769233
2-[[(E)-3-chloroprop-2-enyl]-ethylamino]-N-(3-methoxyphenyl)acetamide
CID 78831827
methyl 2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetate
CID 60674332
2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 8787145
3-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 62851901
[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8554899
methyl N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcarbamate
CID 47129052

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(3-methoxyphenyl)acetamide (CID 9299825) is 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(3-methoxyphenyl)acetamide is C=CCN(CC(=O)Nc1cccc(OC)c1)Cc1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(3-methoxyphenyl)acetamide?
The InChIKey is QOSKDAZCJWGXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2S/c1-3-9-20(11-15-7-8-16(18)23-15)12-17(21)19-13-5-4-6-14(10-13)22-2/h3-8,10H,1,9,11-12H2,2H3,(H,19,21).
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(3-methoxyphenyl)acetamide?
2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(3-methoxyphenyl)acetamide has a molecular weight of 395.32 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 9299825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).