methyl 4-hydroxy-5-[(3-hydroxy-4-methoxycarbonyl-5-methylthiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-2-methylthiophene-3-carboxylate

C24H26O6S2 — CID 5294731

IUPACmethyl 4-hydroxy-5-[(3-hydroxy-4-methoxycarbonyl-5-methylthiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-2-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(C)sc(C(c2ccc(C(C)C)cc2)c2sc(C)c(C(=O)OC)c2O)c1O
InChIInChI=1S/C24H26O6S2/c1-11(2)14-7-9-15(10-8-14)18(21-19(25)16(12(3)31-21)23(27)29-5)22-20(26)17(13(4)32-22)24(28)30-6/h7-11,18,25-26H,1-6H3
InChIKeyLNWYHAXGPFSGCZ-UHFFFAOYSA-N
MW474.60 g/mol
LogP5.71
Rot. Bonds6

About methyl 4-hydroxy-5-[(3-hydroxy-4-methoxycarbonyl-5-methylthiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-2-methylthiophene-3-carboxylate

methyl 4-hydroxy-5-[(3-hydroxy-4-methoxycarbonyl-5-methylthiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-2-methylthiophene-3-carboxylate (PubChem CID 5294731) has the molecular formula C24H26O6S2 and a molecular weight of 474.60 g/mol. Its IUPAC name is methyl 4-hydroxy-5-[(3-hydroxy-4-methoxycarbonyl-5-methylthiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-2-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-5-[(3-hydroxy-4-methoxycarbonyl-5-methylthiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-2-methylthiophene-3-carboxylate
PubChem CID5294731
Molecular FormulaC24H26O6S2
Molecular Weight474.60 g/mol
Exact Mass474.12
IUPAC Namemethyl 4-hydroxy-5-[(3-hydroxy-4-methoxycarbonyl-5-methylthiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-2-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(C)sc(C(c2ccc(C(C)C)cc2)c2sc(C)c(C(=O)OC)c2O)c1O
InChIInChI=1S/C24H26O6S2/c1-11(2)14-7-9-15(10-8-14)18(21-19(25)16(12(3)31-21)23(27)29-5)22-20(26)17(13(4)32-22)24(28)30-6/h7-11,18,25-26H,1-6H3
InChIKeyLNWYHAXGPFSGCZ-UHFFFAOYSA-N
XLogP5.71
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-5-[(3-hydroxy-4-methoxycarbonyl-5-methylthiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-2-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-5-[(3-hydroxy-4-methoxycarbonyl-5-methylthiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-2-methylthiophene-3-carboxylate (CID 5294731) is methyl 4-hydroxy-5-[(3-hydroxy-4-methoxycarbonyl-5-methylthiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-2-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-5-[(3-hydroxy-4-methoxycarbonyl-5-methylthiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-2-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-5-[(3-hydroxy-4-methoxycarbonyl-5-methylthiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-2-methylthiophene-3-carboxylate is COC(=O)c1c(C)sc(C(c2ccc(C(C)C)cc2)c2sc(C)c(C(=O)OC)c2O)c1O.
What is the InChIKey of methyl 4-hydroxy-5-[(3-hydroxy-4-methoxycarbonyl-5-methylthiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-2-methylthiophene-3-carboxylate?
The InChIKey is LNWYHAXGPFSGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O6S2/c1-11(2)14-7-9-15(10-8-14)18(21-19(25)16(12(3)31-21)23(27)29-5)22-20(26)17(13(4)32-22)24(28)30-6/h7-11,18,25-26H,1-6H3.
What are the key properties of methyl 4-hydroxy-5-[(3-hydroxy-4-methoxycarbonyl-5-methylthiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-2-methylthiophene-3-carboxylate?
methyl 4-hydroxy-5-[(3-hydroxy-4-methoxycarbonyl-5-methylthiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-2-methylthiophene-3-carboxylate has a molecular weight of 474.60 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-5-[(3-hydroxy-4-methoxycarbonyl-5-methylthiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-2-methylthiophene-3-carboxylate is sourced from PubChem (CID 5294731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).