methyl (2R,3R)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate

C24H23NO3S — CID 134918428

IUPACmethyl (2R,3R)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate
SMILESC=C[C@H](c1ccsc1)[C@@](Cc1ccccc1)(NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C24H23NO3S/c1-3-21(20-14-15-29-17-20)24(23(27)28-2,16-18-10-6-4-7-11-18)25-22(26)19-12-8-5-9-13-19/h3-15,17,21H,1,16H2,2H3,(H,25,26)/t21-,24-/m1/s1
InChIKeyDXJWKYWHTNUZEI-ZJSXRUAMSA-N
MW405.52 g/mol
LogP4.60
Rot. Bonds8

About methyl (2R,3R)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate

methyl (2R,3R)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate (PubChem CID 134918428) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is methyl (2R,3R)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate
PubChem CID134918428
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Namemethyl (2R,3R)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate
SMILESC=C[C@H](c1ccsc1)[C@@](Cc1ccccc1)(NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C24H23NO3S/c1-3-21(20-14-15-29-17-20)24(23(27)28-2,16-18-10-6-4-7-11-18)25-22(26)19-12-8-5-9-13-19/h3-15,17,21H,1,16H2,2H3,(H,25,26)/t21-,24-/m1/s1
InChIKeyDXJWKYWHTNUZEI-ZJSXRUAMSA-N
XLogP4.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 4310744
n-Benzo[b]thiophene-2-ylcarbonyl-l-leucine methyl ester
CID 32044690
[2-(Benzylamino)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 4096875
[2-(cyclohexylamino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 7439216
[(2S)-2-benzamido-3-phenylpropyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 127026227
[(2R)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 127026228
[(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 127026229
[(2R)-2-benzamido-3-phenylpropyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 127026230
Methyl 3-(1-benzothien-3-yl)-2-(benzoylamino)acrylate
CID 6014241
methyl (2R)-2-[(2,2-diphenyl-2-thiophen-2-ylacetyl)amino]-3-phenylpropanoate
CID 44563586
1-[(2-Thienylcarbonyl)amino]cyclohexanecarboxylic acid
CID 973284
Benzyl 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 3314589

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate?
The IUPAC name of methyl (2R,3R)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate (CID 134918428) is methyl (2R,3R)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate.
What is the SMILES notation for methyl (2R,3R)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate?
The canonical SMILES for methyl (2R,3R)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate is C=C[C@H](c1ccsc1)[C@@](Cc1ccccc1)(NC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R,3R)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate?
The InChIKey is DXJWKYWHTNUZEI-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-3-21(20-14-15-29-17-20)24(23(27)28-2,16-18-10-6-4-7-11-18)25-22(26)19-12-8-5-9-13-19/h3-15,17,21H,1,16H2,2H3,(H,25,26)/t21-,24-/m1/s1.
What are the key properties of methyl (2R,3R)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate?
methyl (2R,3R)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate has a molecular weight of 405.52 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate is sourced from PubChem (CID 134918428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).