ethyl 1,5-dioxo-1-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-2H-thiopyran-6-carboxylate

C17H20O4S — CID 14176852

IUPACethyl 1,5-dioxo-1-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-2H-thiopyran-6-carboxylate
SMILESCCOC(=O)C1=S(=O)(C/C=C/c2ccccc2)CCCC1=O
InChIInChI=1S/C17H20O4S/c1-2-21-17(19)16-15(18)11-7-13-22(16,20)12-6-10-14-8-4-3-5-9-14/h3-6,8-10H,2,7,11-13H2,1H3/b10-6+
InChIKeyXCQQOHPBRIUPNY-UXBLZVDNSA-N
MW320.41 g/mol
LogP2.08
Rot. Bonds5

About ethyl 1,5-dioxo-1-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-2H-thiopyran-6-carboxylate

ethyl 1,5-dioxo-1-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-2H-thiopyran-6-carboxylate (PubChem CID 14176852) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl 1,5-dioxo-1-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-2H-thiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 1,5-dioxo-1-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-2H-thiopyran-6-carboxylate
PubChem CID14176852
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Nameethyl 1,5-dioxo-1-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-2H-thiopyran-6-carboxylate
SMILESCCOC(=O)C1=S(=O)(C/C=C/c2ccccc2)CCCC1=O
InChIInChI=1S/C17H20O4S/c1-2-21-17(19)16-15(18)11-7-13-22(16,20)12-6-10-14-8-4-3-5-9-14/h3-6,8-10H,2,7,11-13H2,1H3/b10-6+
InChIKeyXCQQOHPBRIUPNY-UXBLZVDNSA-N
XLogP2.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 1,5-dioxo-1-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-2H-thiopyran-6-carboxylate with MolForge

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Related Compounds

Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
ethyl 1-benzyl-1,3-dioxo-5,6-dihydro-4H-thiopyran-2-carboxylate
CID 14176850
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](phenyl)methyl}malonate
CID 129839748
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](4-methylphenyl)methyl}malonate
CID 129840000
ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 11335894
Methyl 5-benzyl-thio-4-oxocaproate
CID 13296875
Methyl 8-benzylsulfinyloctanoate
CID 14682042
[(1R,2S)-2-benzylsulfanyl-4-oxocyclohexyl] acetate
CID 21573456
Ethyl 6-benzylsulfinyl-2-diazo-3-oxohexanoate
CID 76168917
tert-butyl (1R)-1-benzylsulfanyl-2-oxocyclopentane-1-carboxylate
CID 101585185
trans-3-Acetyl-cis-3-ethoxycarbonyl-1,1-dioxo-4-phenyltetrahydrothiophene
CID 129792185
Dimethyl (z,z)-4-phenylthiacycloundeca-4,7-diene-2,2-dicarboxylate
CID 129859755

Frequently Asked Questions

What is the IUPAC name of ethyl 1,5-dioxo-1-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-2H-thiopyran-6-carboxylate?
The IUPAC name of ethyl 1,5-dioxo-1-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-2H-thiopyran-6-carboxylate (CID 14176852) is ethyl 1,5-dioxo-1-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-2H-thiopyran-6-carboxylate.
What is the SMILES notation for ethyl 1,5-dioxo-1-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-2H-thiopyran-6-carboxylate?
The canonical SMILES for ethyl 1,5-dioxo-1-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-2H-thiopyran-6-carboxylate is CCOC(=O)C1=S(=O)(C/C=C/c2ccccc2)CCCC1=O.
What is the InChIKey of ethyl 1,5-dioxo-1-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-2H-thiopyran-6-carboxylate?
The InChIKey is XCQQOHPBRIUPNY-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H20O4S/c1-2-21-17(19)16-15(18)11-7-13-22(16,20)12-6-10-14-8-4-3-5-9-14/h3-6,8-10H,2,7,11-13H2,1H3/b10-6+.
What are the key properties of ethyl 1,5-dioxo-1-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-2H-thiopyran-6-carboxylate?
ethyl 1,5-dioxo-1-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-2H-thiopyran-6-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,5-dioxo-1-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-2H-thiopyran-6-carboxylate is sourced from PubChem (CID 14176852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).