[2-(5-bromothiophen-2-yl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

C16H16BrNO5S — CID 2488871

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C16H16BrNO5S/c1-9(2)14(18-15(20)11-4-3-7-22-11)16(21)23-8-10(19)12-5-6-13(17)24-12/h3-7,9,14H,8H2,1-2H3,(H,18,20)/t14-/m0/s1
InChIKeyAQVDJHJNYFEOSI-AWEZNQCLSA-N
MW414.28 g/mol
LogP3.28
Rot. Bonds7

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (PubChem CID 2488871) has the molecular formula C16H16BrNO5S and a molecular weight of 414.28 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
PubChem CID2488871
Molecular FormulaC16H16BrNO5S
Molecular Weight414.28 g/mol
Exact Mass412.99
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C16H16BrNO5S/c1-9(2)14(18-15(20)11-4-3-7-22-11)16(21)23-8-10(19)12-5-6-13(17)24-12/h3-7,9,14H,8H2,1-2H3,(H,18,20)/t14-/m0/s1
InChIKeyAQVDJHJNYFEOSI-AWEZNQCLSA-N
XLogP3.28
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (CID 2488871) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)c1ccc(Br)s1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The InChIKey is AQVDJHJNYFEOSI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16BrNO5S/c1-9(2)14(18-15(20)11-4-3-7-22-11)16(21)23-8-10(19)12-5-6-13(17)24-12/h3-7,9,14H,8H2,1-2H3,(H,18,20)/t14-/m0/s1.
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate has a molecular weight of 414.28 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 2488871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).