[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 2-thiophen-2-ylbenzenesulfonate

C37H41NO6S3 — CID 54688490

IUPAC[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 2-thiophen-2-ylbenzenesulfonate
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccc1-c1cccs1
InChIInChI=1S/C37H41NO6S3/c1-23(2)37(18-17-25-13-15-26(38)16-14-25)22-29(39)34(35(40)43-37)46-32-20-24(3)30(21-28(32)36(4,5)6)44-47(41,42)33-12-8-7-10-27(33)31-11-9-19-45-31/h7-16,19-21,23,39H,17-18,22,38H2,1-6H3
InChIKeyLNVCWGVYIDAMLI-UHFFFAOYSA-N
MW691.94 g/mol
LogP9.21
Rot. Bonds10

About [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 2-thiophen-2-ylbenzenesulfonate

[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 2-thiophen-2-ylbenzenesulfonate (PubChem CID 54688490) has the molecular formula C37H41NO6S3 and a molecular weight of 691.94 g/mol. Its IUPAC name is [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 2-thiophen-2-ylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 2-thiophen-2-ylbenzenesulfonate
PubChem CID54688490
Molecular FormulaC37H41NO6S3
Molecular Weight691.94 g/mol
Exact Mass691.21
IUPAC Name[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 2-thiophen-2-ylbenzenesulfonate
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccc1-c1cccs1
InChIInChI=1S/C37H41NO6S3/c1-23(2)37(18-17-25-13-15-26(38)16-14-25)22-29(39)34(35(40)43-37)46-32-20-24(3)30(21-28(32)36(4,5)6)44-47(41,42)33-12-8-7-10-27(33)31-11-9-19-45-31/h7-16,19-21,23,39H,17-18,22,38H2,1-6H3
InChIKeyLNVCWGVYIDAMLI-UHFFFAOYSA-N
XLogP9.21
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.94
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 2-thiophen-2-ylbenzenesulfonate?
The IUPAC name of [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 2-thiophen-2-ylbenzenesulfonate (CID 54688490) is [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 2-thiophen-2-ylbenzenesulfonate.
What is the SMILES notation for [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 2-thiophen-2-ylbenzenesulfonate?
The canonical SMILES for [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 2-thiophen-2-ylbenzenesulfonate is Cc1cc(SC2=C(O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccc1-c1cccs1.
What is the InChIKey of [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 2-thiophen-2-ylbenzenesulfonate?
The InChIKey is LNVCWGVYIDAMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NO6S3/c1-23(2)37(18-17-25-13-15-26(38)16-14-25)22-29(39)34(35(40)43-37)46-32-20-24(3)30(21-28(32)36(4,5)6)44-47(41,42)33-12-8-7-10-27(33)31-11-9-19-45-31/h7-16,19-21,23,39H,17-18,22,38H2,1-6H3.
What are the key properties of [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 2-thiophen-2-ylbenzenesulfonate?
[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 2-thiophen-2-ylbenzenesulfonate has a molecular weight of 691.94 g/mol, XLogP of 9.21, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 2-thiophen-2-ylbenzenesulfonate is sourced from PubChem (CID 54688490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).