ethyl (E)-2-(cyclohepta-1,3,5-triene-1-carbonyl)-3-thiophen-2-ylprop-2-enoate

C17H16O3S — CID 11087901

IUPACethyl (E)-2-(cyclohepta-1,3,5-triene-1-carbonyl)-3-thiophen-2-ylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1cccs1)C(=O)C1=CC=CC=CC1
InChIInChI=1S/C17H16O3S/c1-2-20-17(19)15(12-14-10-7-11-21-14)16(18)13-8-5-3-4-6-9-13/h3-8,10-12H,2,9H2,1H3/b15-12+
InChIKeyVSJCINUWYVRRGS-NTCAYCPXSA-N
MW300.38 g/mol
LogP3.71
Rot. Bonds5

About ethyl (E)-2-(cyclohepta-1,3,5-triene-1-carbonyl)-3-thiophen-2-ylprop-2-enoate

ethyl (E)-2-(cyclohepta-1,3,5-triene-1-carbonyl)-3-thiophen-2-ylprop-2-enoate (PubChem CID 11087901) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl (E)-2-(cyclohepta-1,3,5-triene-1-carbonyl)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(cyclohepta-1,3,5-triene-1-carbonyl)-3-thiophen-2-ylprop-2-enoate
PubChem CID11087901
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Nameethyl (E)-2-(cyclohepta-1,3,5-triene-1-carbonyl)-3-thiophen-2-ylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1cccs1)C(=O)C1=CC=CC=CC1
InChIInChI=1S/C17H16O3S/c1-2-20-17(19)15(12-14-10-7-11-21-14)16(18)13-8-5-3-4-6-9-13/h3-8,10-12H,2,9H2,1H3/b15-12+
InChIKeyVSJCINUWYVRRGS-NTCAYCPXSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.71
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 ethyl (E)-2-(cyclohepta-1,3,5-triene-1-carbonyl)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of ethyl (E)-2-(cyclohepta-1,3,5-triene-1-carbonyl)-3-thiophen-2-ylprop-2-enoate (CID 11087901) is ethyl (E)-2-(cyclohepta-1,3,5-triene-1-carbonyl)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(cyclohepta-1,3,5-triene-1-carbonyl)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-(cyclohepta-1,3,5-triene-1-carbonyl)-3-thiophen-2-ylprop-2-enoate is CCOC(=O)/C(=C/c1cccs1)C(=O)C1=CC=CC=CC1.
What is the InChIKey of ethyl (E)-2-(cyclohepta-1,3,5-triene-1-carbonyl)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is VSJCINUWYVRRGS-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H16O3S/c1-2-20-17(19)15(12-14-10-7-11-21-14)16(18)13-8-5-3-4-6-9-13/h3-8,10-12H,2,9H2,1H3/b15-12+.
What are the key properties of ethyl (E)-2-(cyclohepta-1,3,5-triene-1-carbonyl)-3-thiophen-2-ylprop-2-enoate?
ethyl (E)-2-(cyclohepta-1,3,5-triene-1-carbonyl)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 300.38 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(cyclohepta-1,3,5-triene-1-carbonyl)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 11087901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).