ethyl 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-methylsulfanylfuran-2-carboxylate

C17H16O5S — CID 23255522

IUPACethyl 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-methylsulfanylfuran-2-carboxylate
SMILESCCOC(=O)c1oc(SC)cc1/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16O5S/c1-3-19-17(18)16-12(9-15(22-16)23-2)6-4-11-5-7-13-14(8-11)21-10-20-13/h4-9H,3,10H2,1-2H3/b6-4+
InChIKeyPPYRVDHHTGPZDM-GQCTYLIASA-N
MW332.38 g/mol
LogP4.08
Rot. Bonds5

About ethyl 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-methylsulfanylfuran-2-carboxylate

ethyl 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-methylsulfanylfuran-2-carboxylate (PubChem CID 23255522) has the molecular formula C17H16O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is ethyl 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-methylsulfanylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-methylsulfanylfuran-2-carboxylate
PubChem CID23255522
Molecular FormulaC17H16O5S
Molecular Weight332.38 g/mol
Exact Mass332.07
IUPAC Nameethyl 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-methylsulfanylfuran-2-carboxylate
SMILESCCOC(=O)c1oc(SC)cc1/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16O5S/c1-3-19-17(18)16-12(9-15(22-16)23-2)6-4-11-5-7-13-14(8-11)21-10-20-13/h4-9H,3,10H2,1-2H3/b6-4+
InChIKeyPPYRVDHHTGPZDM-GQCTYLIASA-N
XLogP4.08
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-acetyloxy-6-[2-(1,3-benzodioxol-5-yl)ethenyl]benzoate
CID 75210614
O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate
CID 6450715
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate
CID 3600323
ethyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 1022762
ethyl (Z)-3-[[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]amino]-2-cyanobut-2-enoate
CID 21235017
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate
CID 101356088
ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate
CID 6172846
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate
CID 57373270

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-methylsulfanylfuran-2-carboxylate?
The IUPAC name of ethyl 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-methylsulfanylfuran-2-carboxylate (CID 23255522) is ethyl 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-methylsulfanylfuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-methylsulfanylfuran-2-carboxylate?
The canonical SMILES for ethyl 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-methylsulfanylfuran-2-carboxylate is CCOC(=O)c1oc(SC)cc1/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-methylsulfanylfuran-2-carboxylate?
The InChIKey is PPYRVDHHTGPZDM-GQCTYLIASA-N. The full InChI is InChI=1S/C17H16O5S/c1-3-19-17(18)16-12(9-15(22-16)23-2)6-4-11-5-7-13-14(8-11)21-10-20-13/h4-9H,3,10H2,1-2H3/b6-4+.
What are the key properties of ethyl 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-methylsulfanylfuran-2-carboxylate?
ethyl 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-methylsulfanylfuran-2-carboxylate has a molecular weight of 332.38 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-methylsulfanylfuran-2-carboxylate is sourced from PubChem (CID 23255522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).