ethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate

C17H17NO4S2 — CID 90667629

IUPACethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(O)c(O)c1
InChIInChI=1S/C17H17NO4S2/c1-4-22-16(21)15-14(10-5-6-12(19)13(20)7-10)11(8-18)17(24-15)23-9(2)3/h5-7,9,19-20H,4H2,1-3H3
InChIKeyJFHOOWDTITWEIJ-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.38
Rot. Bonds5

About ethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate

ethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate (PubChem CID 90667629) has the molecular formula C17H17NO4S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate
PubChem CID90667629
Molecular FormulaC17H17NO4S2
Molecular Weight363.46 g/mol
Exact Mass363.06
IUPAC Nameethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(O)c(O)c1
InChIInChI=1S/C17H17NO4S2/c1-4-22-16(21)15-14(10-5-6-12(19)13(20)7-10)11(8-18)17(24-15)23-9(2)3/h5-7,9,19-20H,4H2,1-3H3
InChIKeyJFHOOWDTITWEIJ-UHFFFAOYSA-N
XLogP4.38
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
CID 7032892
ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate
CID 143082047
ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate
CID 68524429
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate
CID 143914737
ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate
CID 58873139
5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
CID 7032896
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377
ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate
CID 23775054
ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate
CID 131459529
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate (CID 90667629) is ethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate is CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(O)c(O)c1.
What is the InChIKey of ethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate?
The InChIKey is JFHOOWDTITWEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S2/c1-4-22-16(21)15-14(10-5-6-12(19)13(20)7-10)11(8-18)17(24-15)23-9(2)3/h5-7,9,19-20H,4H2,1-3H3.
What are the key properties of ethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate?
ethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 90667629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).