methyl (E)-4-phenyl-2-(thiophen-2-ylmethylcarbamoyl)pent-3-enoate

C18H19NO3S — CID 170919340

IUPACmethyl (E)-4-phenyl-2-(thiophen-2-ylmethylcarbamoyl)pent-3-enoate
SMILESCOC(=O)C(/C=C(\C)c1ccccc1)C(=O)NCc1cccs1
InChIInChI=1S/C18H19NO3S/c1-13(14-7-4-3-5-8-14)11-16(18(21)22-2)17(20)19-12-15-9-6-10-23-15/h3-11,16H,12H2,1-2H3,(H,19,20)/b13-11+
InChIKeyMTCVWRBEXLEVAS-ACCUITESSA-N
MW329.42 g/mol
LogP3.26
Rot. Bonds6

About methyl (E)-4-phenyl-2-(thiophen-2-ylmethylcarbamoyl)pent-3-enoate

methyl (E)-4-phenyl-2-(thiophen-2-ylmethylcarbamoyl)pent-3-enoate (PubChem CID 170919340) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is methyl (E)-4-phenyl-2-(thiophen-2-ylmethylcarbamoyl)pent-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-phenyl-2-(thiophen-2-ylmethylcarbamoyl)pent-3-enoate
PubChem CID170919340
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Namemethyl (E)-4-phenyl-2-(thiophen-2-ylmethylcarbamoyl)pent-3-enoate
SMILESCOC(=O)C(/C=C(\C)c1ccccc1)C(=O)NCc1cccs1
InChIInChI=1S/C18H19NO3S/c1-13(14-7-4-3-5-8-14)11-16(18(21)22-2)17(20)19-12-15-9-6-10-23-15/h3-11,16H,12H2,1-2H3,(H,19,20)/b13-11+
InChIKeyMTCVWRBEXLEVAS-ACCUITESSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-phenyl-2-(thiophen-2-ylmethylcarbamoyl)pent-3-enoate?
The IUPAC name of methyl (E)-4-phenyl-2-(thiophen-2-ylmethylcarbamoyl)pent-3-enoate (CID 170919340) is methyl (E)-4-phenyl-2-(thiophen-2-ylmethylcarbamoyl)pent-3-enoate.
What is the SMILES notation for methyl (E)-4-phenyl-2-(thiophen-2-ylmethylcarbamoyl)pent-3-enoate?
The canonical SMILES for methyl (E)-4-phenyl-2-(thiophen-2-ylmethylcarbamoyl)pent-3-enoate is COC(=O)C(/C=C(\C)c1ccccc1)C(=O)NCc1cccs1.
What is the InChIKey of methyl (E)-4-phenyl-2-(thiophen-2-ylmethylcarbamoyl)pent-3-enoate?
The InChIKey is MTCVWRBEXLEVAS-ACCUITESSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-13(14-7-4-3-5-8-14)11-16(18(21)22-2)17(20)19-12-15-9-6-10-23-15/h3-11,16H,12H2,1-2H3,(H,19,20)/b13-11+.
What are the key properties of methyl (E)-4-phenyl-2-(thiophen-2-ylmethylcarbamoyl)pent-3-enoate?
methyl (E)-4-phenyl-2-(thiophen-2-ylmethylcarbamoyl)pent-3-enoate has a molecular weight of 329.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-phenyl-2-(thiophen-2-ylmethylcarbamoyl)pent-3-enoate is sourced from PubChem (CID 170919340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).