dimethyl (E)-2-[(5-benzylthiophen-2-yl)methoxy]but-2-enedioate

C18H18O5S — CID 154719203

IUPACdimethyl (E)-2-[(5-benzylthiophen-2-yl)methoxy]but-2-enedioate
SMILESCOC(=O)/C=C(/OCc1ccc(Cc2ccccc2)s1)C(=O)OC
InChIInChI=1S/C18H18O5S/c1-21-17(19)11-16(18(20)22-2)23-12-15-9-8-14(24-15)10-13-6-4-3-5-7-13/h3-9,11H,10,12H2,1-2H3/b16-11+
InChIKeyMOZIRLZEAGVXTQ-LFIBNONCSA-N
MW346.40 g/mol
LogP3.09
Rot. Bonds7

About dimethyl (E)-2-[(5-benzylthiophen-2-yl)methoxy]but-2-enedioate

dimethyl (E)-2-[(5-benzylthiophen-2-yl)methoxy]but-2-enedioate (PubChem CID 154719203) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is dimethyl (E)-2-[(5-benzylthiophen-2-yl)methoxy]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(5-benzylthiophen-2-yl)methoxy]but-2-enedioate
PubChem CID154719203
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Namedimethyl (E)-2-[(5-benzylthiophen-2-yl)methoxy]but-2-enedioate
SMILESCOC(=O)/C=C(/OCc1ccc(Cc2ccccc2)s1)C(=O)OC
InChIInChI=1S/C18H18O5S/c1-21-17(19)11-16(18(20)22-2)23-12-15-9-8-14(24-15)10-13-6-4-3-5-7-13/h3-9,11H,10,12H2,1-2H3/b16-11+
InChIKeyMOZIRLZEAGVXTQ-LFIBNONCSA-N
XLogP3.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(5-benzylthiophen-2-yl)methoxy]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(5-benzylthiophen-2-yl)methoxy]but-2-enedioate (CID 154719203) is dimethyl (E)-2-[(5-benzylthiophen-2-yl)methoxy]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(5-benzylthiophen-2-yl)methoxy]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(5-benzylthiophen-2-yl)methoxy]but-2-enedioate is COC(=O)/C=C(/OCc1ccc(Cc2ccccc2)s1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(5-benzylthiophen-2-yl)methoxy]but-2-enedioate?
The InChIKey is MOZIRLZEAGVXTQ-LFIBNONCSA-N. The full InChI is InChI=1S/C18H18O5S/c1-21-17(19)11-16(18(20)22-2)23-12-15-9-8-14(24-15)10-13-6-4-3-5-7-13/h3-9,11H,10,12H2,1-2H3/b16-11+.
What are the key properties of dimethyl (E)-2-[(5-benzylthiophen-2-yl)methoxy]but-2-enedioate?
dimethyl (E)-2-[(5-benzylthiophen-2-yl)methoxy]but-2-enedioate has a molecular weight of 346.40 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(5-benzylthiophen-2-yl)methoxy]but-2-enedioate is sourced from PubChem (CID 154719203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).