[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

C23H25N3O3S — CID 7186623

IUPAC[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESCC[C@H](C)NC(=O)COC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C23H25N3O3S/c1-3-17(2)24-21(27)16-29-22(28)12-11-19-15-26(14-18-8-5-4-6-9-18)25-23(19)20-10-7-13-30-20/h4-13,15,17H,3,14,16H2,1-2H3,(H,24,27)/b12-11+/t17-/m0/s1
InChIKeyYBUIIIPIYNMRFD-FLVLSHQESA-N
MW423.54 g/mol
LogP4.13
Rot. Bonds9

About [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 7186623) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
PubChem CID7186623
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESCC[C@H](C)NC(=O)COC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C23H25N3O3S/c1-3-17(2)24-21(27)16-29-22(28)12-11-19-15-26(14-18-8-5-4-6-9-18)25-23(19)20-10-7-13-30-20/h4-13,15,17H,3,14,16H2,1-2H3,(H,24,27)/b12-11+/t17-/m0/s1
InChIKeyYBUIIIPIYNMRFD-FLVLSHQESA-N
XLogP4.13
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 9074309
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CID 42282124
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26683303
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (CID 7186623) is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is CC[C@H](C)NC(=O)COC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The InChIKey is YBUIIIPIYNMRFD-FLVLSHQESA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-3-17(2)24-21(27)16-29-22(28)12-11-19-15-26(14-18-8-5-4-6-9-18)25-23(19)20-10-7-13-30-20/h4-13,15,17H,3,14,16H2,1-2H3,(H,24,27)/b12-11+/t17-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 423.54 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 7186623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).