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

C24H23NO3S — CID 101185731

IUPACmethyl (2R,3S)-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+/m0/s1
InChIKeyDXJWKYWHTNUZEI-XUZZJYLKSA-N
MW405.52 g/mol
LogP4.60
Rot. Bonds8

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

methyl (2R,3S)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate (PubChem CID 101185731) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is methyl (2R,3S)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate
PubChem CID101185731
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Namemethyl (2R,3S)-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+/m0/s1
InChIKeyDXJWKYWHTNUZEI-XUZZJYLKSA-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'}

Analyze methyl (2R,3S)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate?
The IUPAC name of methyl (2R,3S)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate (CID 101185731) is methyl (2R,3S)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate.
What is the SMILES notation for methyl (2R,3S)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate?
The canonical SMILES for methyl (2R,3S)-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,3S)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate?
The InChIKey is DXJWKYWHTNUZEI-XUZZJYLKSA-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+/m0/s1.
What are the key properties of methyl (2R,3S)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate?
methyl (2R,3S)-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,3S)-2-benzamido-2-benzyl-3-thiophen-3-ylpent-4-enoate is sourced from PubChem (CID 101185731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).