methyl 4-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]benzoate

C16H14O4S — CID 7549752

IUPACmethyl 4-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)/C=C/c2ccsc2)cc1
InChIInChI=1S/C16H14O4S/c1-19-16(18)14-5-2-12(3-6-14)10-20-15(17)7-4-13-8-9-21-11-13/h2-9,11H,10H2,1H3/b7-4+
InChIKeyGGGNMFNRHMGOTP-QPJJXVBHSA-N
MW302.35 g/mol
LogP3.29
Rot. Bonds5

About methyl 4-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]benzoate

methyl 4-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]benzoate (PubChem CID 7549752) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is methyl 4-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]benzoate
PubChem CID7549752
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Namemethyl 4-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)/C=C/c2ccsc2)cc1
InChIInChI=1S/C16H14O4S/c1-19-16(18)14-5-2-12(3-6-14)10-20-15(17)7-4-13-8-9-21-11-13/h2-9,11H,10H2,1H3/b7-4+
InChIKeyGGGNMFNRHMGOTP-QPJJXVBHSA-N
XLogP3.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.29
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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Related Compounds

methyl (Z)-3-thiophen-3-ylprop-2-enoate
CID 35026955
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate
CID 3503930
(dimethylamino)methyl (Z)-3-thiophen-3-ylprop-2-enoate
CID 122223999
methyl 4-[[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]oxymethyl]benzoate
CID 7726665
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549866
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549949
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
CID 102439489
methyl 4-(carbonochloridoyloxymethyl)benzoate
CID 54328192
methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate
CID 60562730
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568683
1-(4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 75647170

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]benzoate (CID 7549752) is methyl 4-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)/C=C/c2ccsc2)cc1.
What is the InChIKey of methyl 4-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]benzoate?
The InChIKey is GGGNMFNRHMGOTP-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H14O4S/c1-19-16(18)14-5-2-12(3-6-14)10-20-15(17)7-4-13-8-9-21-11-13/h2-9,11H,10H2,1H3/b7-4+.
What are the key properties of methyl 4-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]benzoate?
methyl 4-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]benzoate has a molecular weight of 302.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]benzoate is sourced from PubChem (CID 7549752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).