methyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate

C17H18BrNO4S — CID 46538767

IUPACmethyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)C(C)Oc1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C17H18BrNO4S/c1-11(23-13-7-5-12(18)6-8-13)17(21)19-14(10-16(20)22-2)15-4-3-9-24-15/h3-9,11,14H,10H2,1-2H3,(H,19,21)
InChIKeyNSIWWZCQJDVZEQ-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.70
Rot. Bonds7

About methyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate

methyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate (PubChem CID 46538767) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is methyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate
PubChem CID46538767
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Namemethyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)C(C)Oc1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C17H18BrNO4S/c1-11(23-13-7-5-12(18)6-8-13)17(21)19-14(10-16(20)22-2)15-4-3-9-24-15/h3-9,11,14H,10H2,1-2H3,(H,19,21)
InChIKeyNSIWWZCQJDVZEQ-UHFFFAOYSA-N
XLogP3.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
methyl 3-[2-(2-chlorophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate
CID 134043484
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897987
methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 47031380
methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate
CID 62855580
methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
CID 62728678
methyl 3-[[3-(ethylamino)-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoate
CID 62852003
methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 42937932
3-[2-(4-bromophenoxy)propanoylamino]butanoic acid
CID 43240759
methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 46515294
methyl 3-[(4-ethoxybenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 51112274
methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate
CID 112723868

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate (CID 46538767) is methyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)C(C)Oc1ccc(Br)cc1)c1cccs1.
What is the InChIKey of methyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is NSIWWZCQJDVZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-11(23-13-7-5-12(18)6-8-13)17(21)19-14(10-16(20)22-2)15-4-3-9-24-15/h3-9,11,14H,10H2,1-2H3,(H,19,21).
What are the key properties of methyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 412.31 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 46538767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).