ethyl 5-[(4-ethoxycarbonyl-3-hydroxy-5-methylthiophen-2-yl)-phenylmethyl]-4-hydroxy-2-methylthiophene-3-carboxylate

C23H24O6S2 — CID 5294728

IUPACethyl 5-[(4-ethoxycarbonyl-3-hydroxy-5-methylthiophen-2-yl)-phenylmethyl]-4-hydroxy-2-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)sc(C(c2ccccc2)c2sc(C)c(C(=O)OCC)c2O)c1O
InChIInChI=1S/C23H24O6S2/c1-5-28-22(26)15-12(3)30-20(18(15)24)17(14-10-8-7-9-11-14)21-19(25)16(13(4)31-21)23(27)29-6-2/h7-11,17,24-25H,5-6H2,1-4H3
InChIKeyBFJZDIAOHCDEIM-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.37
Rot. Bonds7

About ethyl 5-[(4-ethoxycarbonyl-3-hydroxy-5-methylthiophen-2-yl)-phenylmethyl]-4-hydroxy-2-methylthiophene-3-carboxylate

ethyl 5-[(4-ethoxycarbonyl-3-hydroxy-5-methylthiophen-2-yl)-phenylmethyl]-4-hydroxy-2-methylthiophene-3-carboxylate (PubChem CID 5294728) has the molecular formula C23H24O6S2 and a molecular weight of 460.57 g/mol. Its IUPAC name is ethyl 5-[(4-ethoxycarbonyl-3-hydroxy-5-methylthiophen-2-yl)-phenylmethyl]-4-hydroxy-2-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-ethoxycarbonyl-3-hydroxy-5-methylthiophen-2-yl)-phenylmethyl]-4-hydroxy-2-methylthiophene-3-carboxylate
PubChem CID5294728
Molecular FormulaC23H24O6S2
Molecular Weight460.57 g/mol
Exact Mass460.10
IUPAC Nameethyl 5-[(4-ethoxycarbonyl-3-hydroxy-5-methylthiophen-2-yl)-phenylmethyl]-4-hydroxy-2-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)sc(C(c2ccccc2)c2sc(C)c(C(=O)OCC)c2O)c1O
InChIInChI=1S/C23H24O6S2/c1-5-28-22(26)15-12(3)30-20(18(15)24)17(14-10-8-7-9-11-14)21-19(25)16(13(4)31-21)23(27)29-6-2/h7-11,17,24-25H,5-6H2,1-4H3
InChIKeyBFJZDIAOHCDEIM-UHFFFAOYSA-N
XLogP5.37
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Analyze ethyl 5-[(4-ethoxycarbonyl-3-hydroxy-5-methylthiophen-2-yl)-phenylmethyl]-4-hydroxy-2-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(2R)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7821473
ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 4069146
ethyl (2R)-2-(5-benzhydrylthiophen-2-yl)-2-hydroxyacetate
CID 53349062
ethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate
CID 141350352
ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate
CID 71006183
ethyl 5-chlorosulfonyl-4-hydroxy-2-methylthiophene-3-carboxylate
CID 140762611
ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate
CID 101384022
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 2-amino-4-methyl-5-[[(1R)-1-phenylethyl]carbamoyl]thiophene-3-carboxylate
CID 2233010
ethyl 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-carboxylate
CID 10831073
ethyl 4-bromo-5-[hydroxy(phenyl)methyl]thiophene-2-carboxylate
CID 10854689
ethyl 5-[(5-ethoxycarbonyl-4-hydroxy-6-morpholin-4-yl-2-oxo-1H-pyridin-3-yl)-phenylmethyl]-4-hydroxy-2-morpholin-4-yl-6-oxo-1H-pyridine-3-carboxylate
CID 54695401

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-ethoxycarbonyl-3-hydroxy-5-methylthiophen-2-yl)-phenylmethyl]-4-hydroxy-2-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(4-ethoxycarbonyl-3-hydroxy-5-methylthiophen-2-yl)-phenylmethyl]-4-hydroxy-2-methylthiophene-3-carboxylate (CID 5294728) is ethyl 5-[(4-ethoxycarbonyl-3-hydroxy-5-methylthiophen-2-yl)-phenylmethyl]-4-hydroxy-2-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-ethoxycarbonyl-3-hydroxy-5-methylthiophen-2-yl)-phenylmethyl]-4-hydroxy-2-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-ethoxycarbonyl-3-hydroxy-5-methylthiophen-2-yl)-phenylmethyl]-4-hydroxy-2-methylthiophene-3-carboxylate is CCOC(=O)c1c(C)sc(C(c2ccccc2)c2sc(C)c(C(=O)OCC)c2O)c1O.
What is the InChIKey of ethyl 5-[(4-ethoxycarbonyl-3-hydroxy-5-methylthiophen-2-yl)-phenylmethyl]-4-hydroxy-2-methylthiophene-3-carboxylate?
The InChIKey is BFJZDIAOHCDEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6S2/c1-5-28-22(26)15-12(3)30-20(18(15)24)17(14-10-8-7-9-11-14)21-19(25)16(13(4)31-21)23(27)29-6-2/h7-11,17,24-25H,5-6H2,1-4H3.
What are the key properties of ethyl 5-[(4-ethoxycarbonyl-3-hydroxy-5-methylthiophen-2-yl)-phenylmethyl]-4-hydroxy-2-methylthiophene-3-carboxylate?
ethyl 5-[(4-ethoxycarbonyl-3-hydroxy-5-methylthiophen-2-yl)-phenylmethyl]-4-hydroxy-2-methylthiophene-3-carboxylate has a molecular weight of 460.57 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-ethoxycarbonyl-3-hydroxy-5-methylthiophen-2-yl)-phenylmethyl]-4-hydroxy-2-methylthiophene-3-carboxylate is sourced from PubChem (CID 5294728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).