methyl 2-[2-(3-bromophenoxy)propanoylamino]-5-phenylthiophene-3-carboxylate

C21H18BrNO4S — CID 2793425

IUPACmethyl 2-[2-(3-bromophenoxy)propanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Oc1cccc(Br)c1
InChIInChI=1S/C21H18BrNO4S/c1-13(27-16-10-6-9-15(22)11-16)19(24)23-20-17(21(25)26-2)12-18(28-20)14-7-4-3-5-8-14/h3-13H,1-2H3,(H,23,24)
InChIKeyQEFBPTIUCAQWPP-UHFFFAOYSA-N
MW460.35 g/mol
LogP5.37
Rot. Bonds6

About methyl 2-[2-(3-bromophenoxy)propanoylamino]-5-phenylthiophene-3-carboxylate

methyl 2-[2-(3-bromophenoxy)propanoylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 2793425) has the molecular formula C21H18BrNO4S and a molecular weight of 460.35 g/mol. Its IUPAC name is methyl 2-[2-(3-bromophenoxy)propanoylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-bromophenoxy)propanoylamino]-5-phenylthiophene-3-carboxylate
PubChem CID2793425
Molecular FormulaC21H18BrNO4S
Molecular Weight460.35 g/mol
Exact Mass459.01
IUPAC Namemethyl 2-[2-(3-bromophenoxy)propanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Oc1cccc(Br)c1
InChIInChI=1S/C21H18BrNO4S/c1-13(27-16-10-6-9-15(22)11-16)19(24)23-20-17(21(25)26-2)12-18(28-20)14-7-4-3-5-8-14/h3-13H,1-2H3,(H,23,24)
InChIKeyQEFBPTIUCAQWPP-UHFFFAOYSA-N
XLogP5.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.35
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate
CID 1177887
methyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1187070
5-methyl-2-(2-phenoxypropanoylamino)thiophene-3-carboxylic acid
CID 63616153
ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1191013
2-(3-bromophenoxy)-N-(4-methoxyphenyl)propanamide
CID 2793539
methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 17269525
methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate
CID 26548599
methyl 5-bromo-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 8867148
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
(2R)-2-(3-bromophenoxy)-N-(2,6-diethylphenyl)propanamide
CID 1177372
(2R)-2-(3-bromophenoxy)-N-(6-methyl-2-pyridinyl)propanamide
CID 7346831

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-bromophenoxy)propanoylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-(3-bromophenoxy)propanoylamino]-5-phenylthiophene-3-carboxylate (CID 2793425) is methyl 2-[2-(3-bromophenoxy)propanoylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-bromophenoxy)propanoylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-(3-bromophenoxy)propanoylamino]-5-phenylthiophene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Oc1cccc(Br)c1.
What is the InChIKey of methyl 2-[2-(3-bromophenoxy)propanoylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is QEFBPTIUCAQWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO4S/c1-13(27-16-10-6-9-15(22)11-16)19(24)23-20-17(21(25)26-2)12-18(28-20)14-7-4-3-5-8-14/h3-13H,1-2H3,(H,23,24).
What are the key properties of methyl 2-[2-(3-bromophenoxy)propanoylamino]-5-phenylthiophene-3-carboxylate?
methyl 2-[2-(3-bromophenoxy)propanoylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 460.35 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-bromophenoxy)propanoylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2793425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).