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

C31H37NO6S3 — CID 54685802

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] thiophene-2-sulfonate
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cccs1
InChIInChI=1S/C31H37NO6S3/c1-19(2)31(14-13-21-9-11-22(32)12-10-21)18-24(33)28(29(34)37-31)40-26-16-20(3)25(17-23(26)30(4,5)6)38-41(35,36)27-8-7-15-39-27/h7-12,15-17,19,33H,13-14,18,32H2,1-6H3
InChIKeyCWGYUXYALJEJMY-UHFFFAOYSA-N
MW615.84 g/mol
LogP7.54
Rot. Bonds9

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] thiophene-2-sulfonate

[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] thiophene-2-sulfonate (PubChem CID 54685802) has the molecular formula C31H37NO6S3 and a molecular weight of 615.84 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] thiophene-2-sulfonate.

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] thiophene-2-sulfonate
PubChem CID54685802
Molecular FormulaC31H37NO6S3
Molecular Weight615.84 g/mol
Exact Mass615.18
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] thiophene-2-sulfonate
SMILESCc1cc(SC2=C(O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cccs1
InChIInChI=1S/C31H37NO6S3/c1-19(2)31(14-13-21-9-11-22(32)12-10-21)18-24(33)28(29(34)37-31)40-26-16-20(3)25(17-23(26)30(4,5)6)38-41(35,36)27-8-7-15-39-27/h7-12,15-17,19,33H,13-14,18,32H2,1-6H3
InChIKeyCWGYUXYALJEJMY-UHFFFAOYSA-N
XLogP7.54
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.84
LogP ≤ 57.54
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] thiophene-2-sulfonate?
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] thiophene-2-sulfonate (CID 54685802) 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] thiophene-2-sulfonate.
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] thiophene-2-sulfonate?
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] thiophene-2-sulfonate is Cc1cc(SC2=C(O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)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] thiophene-2-sulfonate?
The InChIKey is CWGYUXYALJEJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO6S3/c1-19(2)31(14-13-21-9-11-22(32)12-10-21)18-24(33)28(29(34)37-31)40-26-16-20(3)25(17-23(26)30(4,5)6)38-41(35,36)27-8-7-15-39-27/h7-12,15-17,19,33H,13-14,18,32H2,1-6H3.
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] thiophene-2-sulfonate?
[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] thiophene-2-sulfonate has a molecular weight of 615.84 g/mol, XLogP of 7.54, 9 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] thiophene-2-sulfonate is sourced from PubChem (CID 54685802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).