[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1-bromonaphthalen-2-yl)oxyacetate

C20H17BrN2O5S — CID 55420776

IUPAC[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1-bromonaphthalen-2-yl)oxyacetate
SMILESCC(OC(=O)COc1ccc2ccccc2c1Br)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C20H17BrN2O5S/c1-11(19(26)23-20-14(18(22)25)8-9-29-20)28-16(24)10-27-15-7-6-12-4-2-3-5-13(12)17(15)21/h2-9,11H,10H2,1H3,(H2,22,25)(H,23,26)
InChIKeyANCHLDGVXAMKGO-UHFFFAOYSA-N
MW477.34 g/mol
LogP3.71
Rot. Bonds7

About [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1-bromonaphthalen-2-yl)oxyacetate

[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1-bromonaphthalen-2-yl)oxyacetate (PubChem CID 55420776) has the molecular formula C20H17BrN2O5S and a molecular weight of 477.34 g/mol. Its IUPAC name is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1-bromonaphthalen-2-yl)oxyacetate.

Molecular Properties

Compound Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1-bromonaphthalen-2-yl)oxyacetate
PubChem CID55420776
Molecular FormulaC20H17BrN2O5S
Molecular Weight477.34 g/mol
Exact Mass476.00
IUPAC Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1-bromonaphthalen-2-yl)oxyacetate
SMILESCC(OC(=O)COc1ccc2ccccc2c1Br)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C20H17BrN2O5S/c1-11(19(26)23-20-14(18(22)25)8-9-29-20)28-16(24)10-27-15-7-6-12-4-2-3-5-13(12)17(15)21/h2-9,11H,10H2,1H3,(H2,22,25)(H,23,26)
InChIKeyANCHLDGVXAMKGO-UHFFFAOYSA-N
XLogP3.71
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 55419469
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 41090633
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate
CID 8639189
[(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-(1H-indol-3-yl)acetate
CID 47011526
[(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-(2-fluorophenyl)sulfanylacetate
CID 8977664
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 40820884
methyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4779140
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8945711
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 46658984

Frequently Asked Questions

What is the IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1-bromonaphthalen-2-yl)oxyacetate?
The IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1-bromonaphthalen-2-yl)oxyacetate (CID 55420776) is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1-bromonaphthalen-2-yl)oxyacetate.
What is the SMILES notation for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1-bromonaphthalen-2-yl)oxyacetate?
The canonical SMILES for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1-bromonaphthalen-2-yl)oxyacetate is CC(OC(=O)COc1ccc2ccccc2c1Br)C(=O)Nc1sccc1C(N)=O.
What is the InChIKey of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1-bromonaphthalen-2-yl)oxyacetate?
The InChIKey is ANCHLDGVXAMKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O5S/c1-11(19(26)23-20-14(18(22)25)8-9-29-20)28-16(24)10-27-15-7-6-12-4-2-3-5-13(12)17(15)21/h2-9,11H,10H2,1H3,(H2,22,25)(H,23,26).
What are the key properties of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1-bromonaphthalen-2-yl)oxyacetate?
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1-bromonaphthalen-2-yl)oxyacetate has a molecular weight of 477.34 g/mol, XLogP of 3.71, 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-(1-bromonaphthalen-2-yl)oxyacetate is sourced from PubChem (CID 55420776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).