(2-oxo-1-phenyl-2-phenylmethoxyethyl) thiophene-3-carboxylate

C20H16O4S — CID 134963139

IUPAC(2-oxo-1-phenyl-2-phenylmethoxyethyl) thiophene-3-carboxylate
SMILESO=C(OC(C(=O)OCc1ccccc1)c1ccccc1)c1ccsc1
InChIInChI=1S/C20H16O4S/c21-19(17-11-12-25-14-17)24-18(16-9-5-2-6-10-16)20(22)23-13-15-7-3-1-4-8-15/h1-12,14,18H,13H2
InChIKeyDTOAJTNDUOMPIE-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.39
Rot. Bonds6

About (2-oxo-1-phenyl-2-phenylmethoxyethyl) thiophene-3-carboxylate

(2-oxo-1-phenyl-2-phenylmethoxyethyl) thiophene-3-carboxylate (PubChem CID 134963139) has the molecular formula C20H16O4S and a molecular weight of 352.41 g/mol. Its IUPAC name is (2-oxo-1-phenyl-2-phenylmethoxyethyl) thiophene-3-carboxylate.

Molecular Properties

Compound Name(2-oxo-1-phenyl-2-phenylmethoxyethyl) thiophene-3-carboxylate
PubChem CID134963139
Molecular FormulaC20H16O4S
Molecular Weight352.41 g/mol
Exact Mass352.08
IUPAC Name(2-oxo-1-phenyl-2-phenylmethoxyethyl) thiophene-3-carboxylate
SMILESO=C(OC(C(=O)OCc1ccccc1)c1ccccc1)c1ccsc1
InChIInChI=1S/C20H16O4S/c21-19(17-11-12-25-14-17)24-18(16-9-5-2-6-10-16)20(22)23-13-15-7-3-1-4-8-15/h1-12,14,18H,13H2
InChIKeyDTOAJTNDUOMPIE-UHFFFAOYSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Oxo-2-phenylethyl thiophene-2-carboxylate
CID 570654
2-(2-Thienyl)-4H-3,1-benzoxathiin-4-one
CID 348051
Benzoic acid (2-oxo-2-thiophen-2-ylethyl) ester
CID 875199
2-(4-Ethylphenyl)-2-oxoethyl 2-thiophenecarboxylate
CID 902762
2-(4-Methylphenyl)-2-oxoethyl 2-thiophenecarboxylate
CID 1218091
Phenacyl 2-thiophen-3-ylacetate
CID 2357912
Phenacyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2357917
2-(1-Oxoisochromen-3-yl)propan-2-yl thiophene-2-carboxylate
CID 44142516
[1-(1-Oxoisochromen-3-yl)cyclohexyl] thiophene-2-carboxylate
CID 44142582
2-(2-Naphthyl)-2-oxoethyl 2-thiophenecarboxylate
CID 902704
Methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate
CID 2351242
(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) benzoate
CID 3512427

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-phenyl-2-phenylmethoxyethyl) thiophene-3-carboxylate?
The IUPAC name of (2-oxo-1-phenyl-2-phenylmethoxyethyl) thiophene-3-carboxylate (CID 134963139) is (2-oxo-1-phenyl-2-phenylmethoxyethyl) thiophene-3-carboxylate.
What is the SMILES notation for (2-oxo-1-phenyl-2-phenylmethoxyethyl) thiophene-3-carboxylate?
The canonical SMILES for (2-oxo-1-phenyl-2-phenylmethoxyethyl) thiophene-3-carboxylate is O=C(OC(C(=O)OCc1ccccc1)c1ccccc1)c1ccsc1.
What is the InChIKey of (2-oxo-1-phenyl-2-phenylmethoxyethyl) thiophene-3-carboxylate?
The InChIKey is DTOAJTNDUOMPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4S/c21-19(17-11-12-25-14-17)24-18(16-9-5-2-6-10-16)20(22)23-13-15-7-3-1-4-8-15/h1-12,14,18H,13H2.
What are the key properties of (2-oxo-1-phenyl-2-phenylmethoxyethyl) thiophene-3-carboxylate?
(2-oxo-1-phenyl-2-phenylmethoxyethyl) thiophene-3-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-phenyl-2-phenylmethoxyethyl) thiophene-3-carboxylate is sourced from PubChem (CID 134963139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).