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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methyl-6-propan-2-ylazulene-1-carboxylate
CID 22634768
methyl 4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1001361
methyl 2-(cyclopropanecarbonylamino)-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 5183064
methyl 3-amino-4-methyl-5-(4-propan-2-ylphenyl)thiophene-2-carboxylate
CID 63398957
methyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 19229219
methyl 2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051175
methyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 3311549
(1S,6S)-6-[[3-methoxycarbonyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1002821
ethane;methyl 2-methyl-6-propan-2-ylbenzoate
CID 144651677
propan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 5211672
dimethyl 3-hydroxy-6-methylbenzene-1,2-dicarboxylate
CID 14671429
methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 39079592

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).