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

C18H19NO3S — CID 101185726

IUPACmethyl (2R,3S)-2-benzamido-2-methyl-3-thiophen-3-ylpent-4-enoate
SMILESC=C[C@@H](c1ccsc1)[C@@](C)(NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C18H19NO3S/c1-4-15(14-10-11-23-12-14)18(2,17(21)22-3)19-16(20)13-8-6-5-7-9-13/h4-12,15H,1H2,2-3H3,(H,19,20)/t15-,18+/m0/s1
InChIKeyGDFFOFUXQGHZGM-MAUKXSAKSA-N
MW329.42 g/mol
LogP3.38
Rot. Bonds6

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

methyl (2R,3S)-2-benzamido-2-methyl-3-thiophen-3-ylpent-4-enoate (PubChem CID 101185726) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is methyl (2R,3S)-2-benzamido-2-methyl-3-thiophen-3-ylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-benzamido-2-methyl-3-thiophen-3-ylpent-4-enoate
PubChem CID101185726
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Namemethyl (2R,3S)-2-benzamido-2-methyl-3-thiophen-3-ylpent-4-enoate
SMILESC=C[C@@H](c1ccsc1)[C@@](C)(NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C18H19NO3S/c1-4-15(14-10-11-23-12-14)18(2,17(21)22-3)19-16(20)13-8-6-5-7-9-13/h4-12,15H,1H2,2-3H3,(H,19,20)/t15-,18+/m0/s1
InChIKeyGDFFOFUXQGHZGM-MAUKXSAKSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-benzamido-2-methyl-3-thiophen-3-ylpent-4-enoate?
The IUPAC name of methyl (2R,3S)-2-benzamido-2-methyl-3-thiophen-3-ylpent-4-enoate (CID 101185726) is methyl (2R,3S)-2-benzamido-2-methyl-3-thiophen-3-ylpent-4-enoate.
What is the SMILES notation for methyl (2R,3S)-2-benzamido-2-methyl-3-thiophen-3-ylpent-4-enoate?
The canonical SMILES for methyl (2R,3S)-2-benzamido-2-methyl-3-thiophen-3-ylpent-4-enoate is C=C[C@@H](c1ccsc1)[C@@](C)(NC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-2-benzamido-2-methyl-3-thiophen-3-ylpent-4-enoate?
The InChIKey is GDFFOFUXQGHZGM-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-4-15(14-10-11-23-12-14)18(2,17(21)22-3)19-16(20)13-8-6-5-7-9-13/h4-12,15H,1H2,2-3H3,(H,19,20)/t15-,18+/m0/s1.
What are the key properties of methyl (2R,3S)-2-benzamido-2-methyl-3-thiophen-3-ylpent-4-enoate?
methyl (2R,3S)-2-benzamido-2-methyl-3-thiophen-3-ylpent-4-enoate has a molecular weight of 329.42 g/mol, XLogP of 3.38, 6 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-methyl-3-thiophen-3-ylpent-4-enoate is sourced from PubChem (CID 101185726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).