2-methoxyethyl (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate

C17H14FNO3S — CID 24604484

IUPAC2-methoxyethyl (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H14FNO3S/c1-21-8-9-22-17(20)13(11-19)10-15-6-7-16(23-15)12-2-4-14(18)5-3-12/h2-7,10H,8-9H2,1H3/b13-10+
InChIKeyKPYDEOXKRCKYBZ-JLHYYAGUSA-N
MW331.37 g/mol
LogP3.65
Rot. Bonds6

About 2-methoxyethyl (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate

2-methoxyethyl (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate (PubChem CID 24604484) has the molecular formula C17H14FNO3S and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-methoxyethyl (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
PubChem CID24604484
Molecular FormulaC17H14FNO3S
Molecular Weight331.37 g/mol
Exact Mass331.07
IUPAC Name2-methoxyethyl (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H14FNO3S/c1-21-8-9-22-17(20)13(11-19)10-15-6-7-16(23-15)12-2-4-14(18)5-3-12/h2-7,10H,8-9H2,1H3/b13-10+
InChIKeyKPYDEOXKRCKYBZ-JLHYYAGUSA-N
XLogP3.65
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate
CID 52643206
(E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 24604491
3-[5-(4-fluorophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid
CID 79726680
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate
CID 78785744
(E)-2-cyano-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71276286
[4-[2-cyano-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 3271004
2-methoxyethyl (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate
CID 6123156
2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 23007417
methyl (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
CID 113220269
2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate
CID 2688488
2-methoxyethyl (Z)-2-cyano-3-(2-iodophenyl)prop-2-enoate
CID 2688487

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate?
The IUPAC name of 2-methoxyethyl (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate (CID 24604484) is 2-methoxyethyl (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate.
What is the SMILES notation for 2-methoxyethyl (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate?
The canonical SMILES for 2-methoxyethyl (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate is COCCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 2-methoxyethyl (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate?
The InChIKey is KPYDEOXKRCKYBZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H14FNO3S/c1-21-8-9-22-17(20)13(11-19)10-15-6-7-16(23-15)12-2-4-14(18)5-3-12/h2-7,10H,8-9H2,1H3/b13-10+.
What are the key properties of 2-methoxyethyl (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate?
2-methoxyethyl (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate has a molecular weight of 331.37 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (E)-2-cyano-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 24604484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).