methyl 2-[4-(2-methoxy-2-oxoethyl)-5-phenylthiophen-2-yl]propanoate

C17H18O4S — CID 67895794

IUPACmethyl 2-[4-(2-methoxy-2-oxoethyl)-5-phenylthiophen-2-yl]propanoate
SMILESCOC(=O)Cc1cc(C(C)C(=O)OC)sc1-c1ccccc1
InChIInChI=1S/C17H18O4S/c1-11(17(19)21-3)14-9-13(10-15(18)20-2)16(22-14)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3
InChIKeyJQXIFFSAKHIUHD-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.41
Rot. Bonds5

About methyl 2-[4-(2-methoxy-2-oxoethyl)-5-phenylthiophen-2-yl]propanoate

methyl 2-[4-(2-methoxy-2-oxoethyl)-5-phenylthiophen-2-yl]propanoate (PubChem CID 67895794) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is methyl 2-[4-(2-methoxy-2-oxoethyl)-5-phenylthiophen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methoxy-2-oxoethyl)-5-phenylthiophen-2-yl]propanoate
PubChem CID67895794
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Namemethyl 2-[4-(2-methoxy-2-oxoethyl)-5-phenylthiophen-2-yl]propanoate
SMILESCOC(=O)Cc1cc(C(C)C(=O)OC)sc1-c1ccccc1
InChIInChI=1S/C17H18O4S/c1-11(17(19)21-3)14-9-13(10-15(18)20-2)16(22-14)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3
InChIKeyJQXIFFSAKHIUHD-UHFFFAOYSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[5-[2-(4-fluorophenyl)acetyl]-2-phenylthiophen-3-yl]acetate
CID 118222180
methyl 2-[5-bromo-2-[3-(5-bromo-3-ethylthiophen-2-yl)phenyl]thiophen-3-yl]acetate
CID 90139356
methyl 2-(2-hydroxy-5-phenylphenyl)acetate
CID 174533369
methyl 2-[2-[4-(2-methoxy-2-oxoethyl)thiophen-3-yl]phenyl]propanoate
CID 175118976
methyl 2-(5-benzoylthiophen-2-yl)propanoate
CID 527330
methyl 2-thiophen-2-ylpropanoate
CID 12819459
2-[5-bromo-2-[4-[3-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenyl]thiophen-3-yl]acetic acid
CID 71231112
methyl 2-(3,4-diphenylphenyl)propanoate
CID 139706154
2-[3-(2-methoxy-2-oxoethyl)-4-phenylsulfanylphenyl]propanoic acid
CID 54171220
formamide;methyl 2-(3-phenylphenyl)acetate
CID 169199106
methyl 2-(3,5-dihydroxy-2-phenylphenyl)acetate
CID 11230647
methyl 2-[4-(4-bromophenyl)-3-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 175003668

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methoxy-2-oxoethyl)-5-phenylthiophen-2-yl]propanoate?
The IUPAC name of methyl 2-[4-(2-methoxy-2-oxoethyl)-5-phenylthiophen-2-yl]propanoate (CID 67895794) is methyl 2-[4-(2-methoxy-2-oxoethyl)-5-phenylthiophen-2-yl]propanoate.
What is the SMILES notation for methyl 2-[4-(2-methoxy-2-oxoethyl)-5-phenylthiophen-2-yl]propanoate?
The canonical SMILES for methyl 2-[4-(2-methoxy-2-oxoethyl)-5-phenylthiophen-2-yl]propanoate is COC(=O)Cc1cc(C(C)C(=O)OC)sc1-c1ccccc1.
What is the InChIKey of methyl 2-[4-(2-methoxy-2-oxoethyl)-5-phenylthiophen-2-yl]propanoate?
The InChIKey is JQXIFFSAKHIUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-11(17(19)21-3)14-9-13(10-15(18)20-2)16(22-14)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3.
What are the key properties of methyl 2-[4-(2-methoxy-2-oxoethyl)-5-phenylthiophen-2-yl]propanoate?
methyl 2-[4-(2-methoxy-2-oxoethyl)-5-phenylthiophen-2-yl]propanoate has a molecular weight of 318.39 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methoxy-2-oxoethyl)-5-phenylthiophen-2-yl]propanoate is sourced from PubChem (CID 67895794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).