3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(3-methylthiophen-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione

C26H35NO3S2 — CID 54320370

IUPAC3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(3-methylthiophen-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCc1cc(SC2C(=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/h9,11-13,15,23H,8,10,14,27H2,1-7H3
InChIKeySRFKEQZBQXFAAG-UHFFFAOYSA-N
MW473.70 g/mol
LogP6.25
Rot. Bonds6

About 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(3-methylthiophen-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione

3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(3-methylthiophen-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 54320370) has the molecular formula C26H35NO3S2 and a molecular weight of 473.70 g/mol. Its IUPAC name is 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(3-methylthiophen-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(3-methylthiophen-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione
PubChem CID54320370
Molecular FormulaC26H35NO3S2
Molecular Weight473.70 g/mol
Exact Mass473.21
IUPAC Name3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(3-methylthiophen-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCc1cc(SC2C(=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/h9,11-13,15,23H,8,10,14,27H2,1-7H3
InChIKeySRFKEQZBQXFAAG-UHFFFAOYSA-N
XLogP6.25
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.70
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(4-amino-2-tert-butyl-5-methyl-phenyl)sulfanyl-4-hydroxy-2-isopropyl-2-[2-(3-methyl-2-thienyl)ethyl]-3H-pyran-6-one
CID 54677036
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione
CID 9912067
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione
CID 9935284
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dimethyloxane-2,4-dione
CID 10019866
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-pentyloxane-2,4-dione
CID 53634535
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopentyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]oxane-2,4-dione
CID 53694004
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-[3-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione
CID 53695783
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclohexyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]oxane-2,4-dione
CID 53697046
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione
CID 53716241
3-(4-Amino-2-cyclopentyl-5-methylphenyl)sulfanyl-6-[2-[4-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione
CID 54000243
(6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-propan-2-yl-6-[2-(3-sulfanylphenyl)ethyl]oxane-2,4-dione
CID 54184533
6-[2-(4-Aminophenyl)ethyl]-3-(2-tert-butyl-5-methylthiophen-3-yl)sulfanyl-6-propan-2-yloxane-2,4-dione
CID 54219585

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(3-methylthiophen-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(3-methylthiophen-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione (CID 54320370) is 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(3-methylthiophen-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(3-methylthiophen-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(3-methylthiophen-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione is Cc1cc(SC2C(=O)CC(CCc3sccc3C)(C(C)C)OC2=O)c(C(C)(C)C)cc1N.
What is the InChIKey of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(3-methylthiophen-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione?
The InChIKey is SRFKEQZBQXFAAG-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/h9,11-13,15,23H,8,10,14,27H2,1-7H3.
What are the key properties of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(3-methylthiophen-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione?
3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(3-methylthiophen-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione has a molecular weight of 473.70 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(3-methylthiophen-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 54320370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).