5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(3-methylthiophen-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one

C26H35NO3S2 — CID 54677036

IUPAC5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(3-methylthiophen-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3sccc3C)(C(C)C)OC2=O)c(C(C)(C)C)cc1N
InChIInChI=1S/C26H35NO3S2/c1-15(2)26(10-8-21-16(3)9-11-31-21)14-20(28)23(24(29)30-26)32-22-12-17(4)19(27)13-18(22)25(5,6)7/h9,11-13,15,28H,8,10,14,27H2,1-7H3
InChIKeyRRTRWQKETYQEPJ-UHFFFAOYSA-N
MW473.70 g/mol
LogP7.08
Rot. Bonds6

About 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(3-methylthiophen-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(3-methylthiophen-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one (PubChem CID 54677036) has the molecular formula C26H35NO3S2 and a molecular weight of 473.70 g/mol. Its IUPAC name is 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(3-methylthiophen-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one.

Molecular Properties

Compound Name5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(3-methylthiophen-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one
PubChem CID54677036
Molecular FormulaC26H35NO3S2
Molecular Weight473.70 g/mol
Exact Mass473.21
IUPAC Name5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(3-methylthiophen-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3sccc3C)(C(C)C)OC2=O)c(C(C)(C)C)cc1N
InChIInChI=1S/C26H35NO3S2/c1-15(2)26(10-8-21-16(3)9-11-31-21)14-20(28)23(24(29)30-26)32-22-12-17(4)19(27)13-18(22)25(5,6)7/h9,11-13,15,28H,8,10,14,27H2,1-7H3
InChIKeyRRTRWQKETYQEPJ-UHFFFAOYSA-N
XLogP7.08
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.70
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(3-methylthiophen-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-(3-methylthiophen-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one (CID 54677036) is 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(3-methylthiophen-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-(3-methylthiophen-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-(3-methylthiophen-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one is Cc1cc(SC2=C(O)CC(CCc3sccc3C)(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-(3-methylthiophen-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
The InChIKey is RRTRWQKETYQEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3S2/c1-15(2)26(10-8-21-16(3)9-11-31-21)14-20(28)23(24(29)30-26)32-22-12-17(4)19(27)13-18(22)25(5,6)7/h9,11-13,15,28H,8,10,14,27H2,1-7H3.
What are the key properties of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(3-methylthiophen-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(3-methylthiophen-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one has a molecular weight of 473.70 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-methylthiophen-2-yl)ethyl]-2-propan-2-yl-3H-pyran-6-one is sourced from PubChem (CID 54677036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).