methyl (Z)-3-phenyl-2-(thiophene-3-carbonyl)prop-2-enoate

C15H12O3S — CID 135013311

IUPACmethyl (Z)-3-phenyl-2-(thiophene-3-carbonyl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccccc1)C(=O)c1ccsc1
InChIInChI=1S/C15H12O3S/c1-18-15(17)13(9-11-5-3-2-4-6-11)14(16)12-7-8-19-10-12/h2-10H,1H3/b13-9-
InChIKeyCIXGJPKVCVLHCY-LCYFTJDESA-N
MW272.33 g/mol
LogP3.19
Rot. Bonds4

About methyl (Z)-3-phenyl-2-(thiophene-3-carbonyl)prop-2-enoate

methyl (Z)-3-phenyl-2-(thiophene-3-carbonyl)prop-2-enoate (PubChem CID 135013311) has the molecular formula C15H12O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl (Z)-3-phenyl-2-(thiophene-3-carbonyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-phenyl-2-(thiophene-3-carbonyl)prop-2-enoate
PubChem CID135013311
Molecular FormulaC15H12O3S
Molecular Weight272.33 g/mol
Exact Mass272.05
IUPAC Namemethyl (Z)-3-phenyl-2-(thiophene-3-carbonyl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccccc1)C(=O)c1ccsc1
InChIInChI=1S/C15H12O3S/c1-18-15(17)13(9-11-5-3-2-4-6-11)14(16)12-7-8-19-10-12/h2-10H,1H3/b13-9-
InChIKeyCIXGJPKVCVLHCY-LCYFTJDESA-N
XLogP3.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.19
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 (Z)-3-phenyl-2-(thiophene-3-carbonyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-phenyl-2-(thiophene-3-carbonyl)prop-2-enoate (CID 135013311) is methyl (Z)-3-phenyl-2-(thiophene-3-carbonyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-phenyl-2-(thiophene-3-carbonyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-phenyl-2-(thiophene-3-carbonyl)prop-2-enoate is COC(=O)/C(=C\c1ccccc1)C(=O)c1ccsc1.
What is the InChIKey of methyl (Z)-3-phenyl-2-(thiophene-3-carbonyl)prop-2-enoate?
The InChIKey is CIXGJPKVCVLHCY-LCYFTJDESA-N. The full InChI is InChI=1S/C15H12O3S/c1-18-15(17)13(9-11-5-3-2-4-6-11)14(16)12-7-8-19-10-12/h2-10H,1H3/b13-9-.
What are the key properties of methyl (Z)-3-phenyl-2-(thiophene-3-carbonyl)prop-2-enoate?
methyl (Z)-3-phenyl-2-(thiophene-3-carbonyl)prop-2-enoate has a molecular weight of 272.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-phenyl-2-(thiophene-3-carbonyl)prop-2-enoate is sourced from PubChem (CID 135013311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).