methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-thiophen-2-ylethenyl]-3H-pyran-2-carboxylate

C19H16O4S — CID 138979267

IUPACmethyl (2S)-6-oxo-4-phenyl-2-[(E)-2-thiophen-2-ylethenyl]-3H-pyran-2-carboxylate
SMILESCOC(=O)[C@@]1(/C=C/c2cccs2)CC(c2ccccc2)=CC(=O)O1
InChIInChI=1S/C19H16O4S/c1-22-18(21)19(10-9-16-8-5-11-24-16)13-15(12-17(20)23-19)14-6-3-2-4-7-14/h2-12H,13H2,1H3/b10-9+/t19-/m1/s1
InChIKeyWJNLZTAWEXJJMJ-JBVUFVISSA-N
MW340.40 g/mol
LogP3.70
Rot. Bonds4

About methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-thiophen-2-ylethenyl]-3H-pyran-2-carboxylate

methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-thiophen-2-ylethenyl]-3H-pyran-2-carboxylate (PubChem CID 138979267) has the molecular formula C19H16O4S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-thiophen-2-ylethenyl]-3H-pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6-oxo-4-phenyl-2-[(E)-2-thiophen-2-ylethenyl]-3H-pyran-2-carboxylate
PubChem CID138979267
Molecular FormulaC19H16O4S
Molecular Weight340.40 g/mol
Exact Mass340.08
IUPAC Namemethyl (2S)-6-oxo-4-phenyl-2-[(E)-2-thiophen-2-ylethenyl]-3H-pyran-2-carboxylate
SMILESCOC(=O)[C@@]1(/C=C/c2cccs2)CC(c2ccccc2)=CC(=O)O1
InChIInChI=1S/C19H16O4S/c1-22-18(21)19(10-9-16-8-5-11-24-16)13-15(12-17(20)23-19)14-6-3-2-4-7-14/h2-12H,13H2,1H3/b10-9+/t19-/m1/s1
InChIKeyWJNLZTAWEXJJMJ-JBVUFVISSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-thiophen-2-ylethenyl]-3H-pyran-2-carboxylate?
The IUPAC name of methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-thiophen-2-ylethenyl]-3H-pyran-2-carboxylate (CID 138979267) is methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-thiophen-2-ylethenyl]-3H-pyran-2-carboxylate.
What is the SMILES notation for methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-thiophen-2-ylethenyl]-3H-pyran-2-carboxylate?
The canonical SMILES for methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-thiophen-2-ylethenyl]-3H-pyran-2-carboxylate is COC(=O)[C@@]1(/C=C/c2cccs2)CC(c2ccccc2)=CC(=O)O1.
What is the InChIKey of methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-thiophen-2-ylethenyl]-3H-pyran-2-carboxylate?
The InChIKey is WJNLZTAWEXJJMJ-JBVUFVISSA-N. The full InChI is InChI=1S/C19H16O4S/c1-22-18(21)19(10-9-16-8-5-11-24-16)13-15(12-17(20)23-19)14-6-3-2-4-7-14/h2-12H,13H2,1H3/b10-9+/t19-/m1/s1.
What are the key properties of methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-thiophen-2-ylethenyl]-3H-pyran-2-carboxylate?
methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-thiophen-2-ylethenyl]-3H-pyran-2-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-thiophen-2-ylethenyl]-3H-pyran-2-carboxylate is sourced from PubChem (CID 138979267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).