[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate

C16H15BrN2O5S — CID 55419469

IUPAC[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
SMILESCC(OC(=O)COc1ccc(Br)cc1)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C16H15BrN2O5S/c1-9(15(22)19-16-12(14(18)21)6-7-25-16)24-13(20)8-23-11-4-2-10(17)3-5-11/h2-7,9H,8H2,1H3,(H2,18,21)(H,19,22)
InChIKeyJLZDDKQGSZYCNF-UHFFFAOYSA-N
MW427.28 g/mol
LogP2.56
Rot. Bonds7

About [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate

[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate (PubChem CID 55419469) has the molecular formula C16H15BrN2O5S and a molecular weight of 427.28 g/mol. Its IUPAC name is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
PubChem CID55419469
Molecular FormulaC16H15BrN2O5S
Molecular Weight427.28 g/mol
Exact Mass425.99
IUPAC Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
SMILESCC(OC(=O)COc1ccc(Br)cc1)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C16H15BrN2O5S/c1-9(15(22)19-16-12(14(18)21)6-7-25-16)24-13(20)8-23-11-4-2-10(17)3-5-11/h2-7,9H,8H2,1H3,(H2,18,21)(H,19,22)
InChIKeyJLZDDKQGSZYCNF-UHFFFAOYSA-N
XLogP2.56
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 26767677
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 55416907
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 55420776
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate
CID 8639189
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791456
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842589
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-bromophenyl)sulfonylamino]acetate
CID 55419695
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] benzoate
CID 25387908
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8945711
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958451
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 9061596
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977664

Frequently Asked Questions

What is the IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate (CID 55419469) is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate is CC(OC(=O)COc1ccc(Br)cc1)C(=O)Nc1sccc1C(N)=O.
What is the InChIKey of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate?
The InChIKey is JLZDDKQGSZYCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O5S/c1-9(15(22)19-16-12(14(18)21)6-7-25-16)24-13(20)8-23-11-4-2-10(17)3-5-11/h2-7,9H,8H2,1H3,(H2,18,21)(H,19,22).
What are the key properties of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate?
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate has a molecular weight of 427.28 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 55419469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).