About 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one
5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one (PubChem CID 54677068) has the molecular formula C26H35NO4S2
and a molecular weight of 489.70 g/mol. Its IUPAC name is 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one.
Molecular Properties
| Compound Name | 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one |
|---|
| PubChem CID | 54677068 |
|---|
| Molecular Formula | C26H35NO4S2 |
|---|
| Molecular Weight | 489.70 g/mol |
|---|
| Exact Mass | 489.20 |
|---|
| IUPAC Name | 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one |
|---|
| SMILES | Cc1cc(SC2=C(O)CC(CCc3ccc(CO)s3)(C(C)C)OC2=O)c(C(C)(C)C)cc1N |
|---|
| InChI | InChI=1S/C26H35NO4S2/c1-15(2)26(10-9-17-7-8-18(14-28)32-17)13-21(29)23(24(30)31-26)33-22-11-16(3)20(27)12-19(22)25(4,5)6/h7-8,11-12,15,28-29H,9-10,13-14,27H2,1-6H3 |
|---|
| InChIKey | QWUWWCRQAPLLSZ-UHFFFAOYSA-N |
|---|
| XLogP | 6.26 |
|---|
| TPSA | 92.78 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 489.70 |
| LogP ≤ 5 | 6.26 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|
Analyze 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one?
The IUPAC name of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one (CID 54677068) is 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one.
What is the SMILES notation for 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one?
The canonical SMILES for 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one is Cc1cc(SC2=C(O)CC(CCc3ccc(CO)s3)(C(C)C)OC2=O)c(C(C)(C)C)cc1N.
What is the InChIKey of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one?
The InChIKey is QWUWWCRQAPLLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4S2/c1-15(2)26(10-9-17-7-8-18(14-28)32-17)13-21(29)23(24(30)31-26)33-22-11-16(3)20(27)12-19(22)25(4,5)6/h7-8,11-12,15,28-29H,9-10,13-14,27H2,1-6H3.
What are the key properties of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one?
5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one has a molecular weight of 489.70 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one is sourced from PubChem (CID 54677068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).