ethyl (E)-4-cyclopentyl-2-(5-methylsulfonylthiophen-2-yl)but-2-enoate

C16H22O4S2 — CID 67084578

IUPACethyl (E)-4-cyclopentyl-2-(5-methylsulfonylthiophen-2-yl)but-2-enoate
SMILESCCOC(=O)/C(=C\CC1CCCC1)c1ccc(S(C)(=O)=O)s1
InChIInChI=1S/C16H22O4S2/c1-3-20-16(17)13(9-8-12-6-4-5-7-12)14-10-11-15(21-14)22(2,18)19/h9-12H,3-8H2,1-2H3/b13-9-
InChIKeyYBSNAJOWIJASBS-LCYFTJDESA-N
MW342.48 g/mol
LogP3.68
Rot. Bonds6

About ethyl (E)-4-cyclopentyl-2-(5-methylsulfonylthiophen-2-yl)but-2-enoate

ethyl (E)-4-cyclopentyl-2-(5-methylsulfonylthiophen-2-yl)but-2-enoate (PubChem CID 67084578) has the molecular formula C16H22O4S2 and a molecular weight of 342.48 g/mol. Its IUPAC name is ethyl (E)-4-cyclopentyl-2-(5-methylsulfonylthiophen-2-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-cyclopentyl-2-(5-methylsulfonylthiophen-2-yl)but-2-enoate
PubChem CID67084578
Molecular FormulaC16H22O4S2
Molecular Weight342.48 g/mol
Exact Mass342.10
IUPAC Nameethyl (E)-4-cyclopentyl-2-(5-methylsulfonylthiophen-2-yl)but-2-enoate
SMILESCCOC(=O)/C(=C\CC1CCCC1)c1ccc(S(C)(=O)=O)s1
InChIInChI=1S/C16H22O4S2/c1-3-20-16(17)13(9-8-12-6-4-5-7-12)14-10-11-15(21-14)22(2,18)19/h9-12H,3-8H2,1-2H3/b13-9-
InChIKeyYBSNAJOWIJASBS-LCYFTJDESA-N
XLogP3.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-cyclopentyl-2-(5-methylsulfonylthiophen-2-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-cyclopentyl-2-(5-methylsulfonylthiophen-2-yl)but-2-enoate (CID 67084578) is ethyl (E)-4-cyclopentyl-2-(5-methylsulfonylthiophen-2-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-cyclopentyl-2-(5-methylsulfonylthiophen-2-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-cyclopentyl-2-(5-methylsulfonylthiophen-2-yl)but-2-enoate is CCOC(=O)/C(=C\CC1CCCC1)c1ccc(S(C)(=O)=O)s1.
What is the InChIKey of ethyl (E)-4-cyclopentyl-2-(5-methylsulfonylthiophen-2-yl)but-2-enoate?
The InChIKey is YBSNAJOWIJASBS-LCYFTJDESA-N. The full InChI is InChI=1S/C16H22O4S2/c1-3-20-16(17)13(9-8-12-6-4-5-7-12)14-10-11-15(21-14)22(2,18)19/h9-12H,3-8H2,1-2H3/b13-9-.
What are the key properties of ethyl (E)-4-cyclopentyl-2-(5-methylsulfonylthiophen-2-yl)but-2-enoate?
ethyl (E)-4-cyclopentyl-2-(5-methylsulfonylthiophen-2-yl)but-2-enoate has a molecular weight of 342.48 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-cyclopentyl-2-(5-methylsulfonylthiophen-2-yl)but-2-enoate is sourced from PubChem (CID 67084578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).