methyl 2-(thiophene-2-carbonyl)pent-2-enoate

C11H12O3S — CID 135013401

IUPACmethyl 2-(thiophene-2-carbonyl)pent-2-enoate
SMILESCCC=C(C(=O)OC)C(=O)c1cccs1
InChIInChI=1S/C11H12O3S/c1-3-5-8(11(13)14-2)10(12)9-6-4-7-15-9/h4-7H,3H2,1-2H3
InChIKeyHGERUOJBOPEDNE-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.44
Rot. Bonds4

About methyl 2-(thiophene-2-carbonyl)pent-2-enoate

methyl 2-(thiophene-2-carbonyl)pent-2-enoate (PubChem CID 135013401) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is methyl 2-(thiophene-2-carbonyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl 2-(thiophene-2-carbonyl)pent-2-enoate
PubChem CID135013401
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Namemethyl 2-(thiophene-2-carbonyl)pent-2-enoate
SMILESCCC=C(C(=O)OC)C(=O)c1cccs1
InChIInChI=1S/C11H12O3S/c1-3-5-8(11(13)14-2)10(12)9-6-4-7-15-9/h4-7H,3H2,1-2H3
InChIKeyHGERUOJBOPEDNE-UHFFFAOYSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(thiophene-2-carbonyl)pent-2-enoate?
The IUPAC name of methyl 2-(thiophene-2-carbonyl)pent-2-enoate (CID 135013401) is methyl 2-(thiophene-2-carbonyl)pent-2-enoate.
What is the SMILES notation for methyl 2-(thiophene-2-carbonyl)pent-2-enoate?
The canonical SMILES for methyl 2-(thiophene-2-carbonyl)pent-2-enoate is CCC=C(C(=O)OC)C(=O)c1cccs1.
What is the InChIKey of methyl 2-(thiophene-2-carbonyl)pent-2-enoate?
The InChIKey is HGERUOJBOPEDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-3-5-8(11(13)14-2)10(12)9-6-4-7-15-9/h4-7H,3H2,1-2H3.
What are the key properties of methyl 2-(thiophene-2-carbonyl)pent-2-enoate?
methyl 2-(thiophene-2-carbonyl)pent-2-enoate has a molecular weight of 224.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(thiophene-2-carbonyl)pent-2-enoate is sourced from PubChem (CID 135013401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).