5-[2-(4-aminophenyl)ethyl]-3-[4-tert-butyl-5-(hydroxymethyl)thiophen-3-yl]sulfanyl-6-propan-2-yloxane-2,4-dione

C25H33NO4S2 — CID 57080357

IUPAC5-[2-(4-aminophenyl)ethyl]-3-[4-tert-butyl-5-(hydroxymethyl)thiophen-3-yl]sulfanyl-6-propan-2-yloxane-2,4-dione
SMILESCC(C)C1OC(=O)C(Sc2csc(CO)c2C(C)(C)C)C(=O)C1CCc1ccc(N)cc1
InChIInChI=1S/C25H33NO4S2/c1-14(2)22-17(11-8-15-6-9-16(26)10-7-15)21(28)23(24(29)30-22)32-19-13-31-18(12-27)20(19)25(3,4)5/h6-7,9-10,13-14,17,22-23,27H,8,11-12,26H2,1-5H3
InChIKeyZLKFNDDJFNCJBD-UHFFFAOYSA-N
MW475.68 g/mol
LogP4.98
Rot. Bonds7

About 5-[2-(4-aminophenyl)ethyl]-3-[4-tert-butyl-5-(hydroxymethyl)thiophen-3-yl]sulfanyl-6-propan-2-yloxane-2,4-dione

5-[2-(4-aminophenyl)ethyl]-3-[4-tert-butyl-5-(hydroxymethyl)thiophen-3-yl]sulfanyl-6-propan-2-yloxane-2,4-dione (PubChem CID 57080357) has the molecular formula C25H33NO4S2 and a molecular weight of 475.68 g/mol. Its IUPAC name is 5-[2-(4-aminophenyl)ethyl]-3-[4-tert-butyl-5-(hydroxymethyl)thiophen-3-yl]sulfanyl-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name5-[2-(4-aminophenyl)ethyl]-3-[4-tert-butyl-5-(hydroxymethyl)thiophen-3-yl]sulfanyl-6-propan-2-yloxane-2,4-dione
PubChem CID57080357
Molecular FormulaC25H33NO4S2
Molecular Weight475.68 g/mol
Exact Mass475.19
IUPAC Name5-[2-(4-aminophenyl)ethyl]-3-[4-tert-butyl-5-(hydroxymethyl)thiophen-3-yl]sulfanyl-6-propan-2-yloxane-2,4-dione
SMILESCC(C)C1OC(=O)C(Sc2csc(CO)c2C(C)(C)C)C(=O)C1CCc1ccc(N)cc1
InChIInChI=1S/C25H33NO4S2/c1-14(2)22-17(11-8-15-6-9-16(26)10-7-15)21(28)23(24(29)30-22)32-19-13-31-18(12-27)20(19)25(3,4)5/h6-7,9-10,13-14,17,22-23,27H,8,11-12,26H2,1-5H3
InChIKeyZLKFNDDJFNCJBD-UHFFFAOYSA-N
XLogP4.98
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.68
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[2-(4-aminophenyl)ethyl]-3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-4-hydroxy-6-(propan-2-yl)-5,6-dihydro-2H-pyran-2-one
CID 54503375
(S)-6-[2-(4-Amino-phenyl)-ethyl]-3-(2-tert-butyl-4-hydroxymethyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-isopropyl-5,6-dihydro-pyran-2-one
CID 54503374
6-[2-(4-aminophenyl)ethyl]-3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-6-cyclohexyl-4-hydroxy-5,6-dihydro-2H-pyran-2-one
CID 53971203
6-[2-(4-aminophenyl)ethyl]-3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-4-hydroxy-6-(2-methylpropyl)-5,6-dihydro-2H-pyran-2-one
CID 91895587
(6R)-6-[2-(4-aminophenyl)ethyl]-3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-4-hydroxy-6-(propan-2-yl)-5,6-dihydro-2H-pyran-2-one
CID 91895592
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-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-pentyloxane-2,4-dione
CID 53634535
(6S)-6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-3-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione
CID 53661515
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
6-[2-(4-Aminophenyl)ethyl]-3-[4-tert-butyl-5-(hydroxymethyl)thiophen-3-yl]sulfanyl-6-propan-2-yloxane-2,4-dione
CID 53702330

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-aminophenyl)ethyl]-3-[4-tert-butyl-5-(hydroxymethyl)thiophen-3-yl]sulfanyl-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 5-[2-(4-aminophenyl)ethyl]-3-[4-tert-butyl-5-(hydroxymethyl)thiophen-3-yl]sulfanyl-6-propan-2-yloxane-2,4-dione (CID 57080357) is 5-[2-(4-aminophenyl)ethyl]-3-[4-tert-butyl-5-(hydroxymethyl)thiophen-3-yl]sulfanyl-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 5-[2-(4-aminophenyl)ethyl]-3-[4-tert-butyl-5-(hydroxymethyl)thiophen-3-yl]sulfanyl-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 5-[2-(4-aminophenyl)ethyl]-3-[4-tert-butyl-5-(hydroxymethyl)thiophen-3-yl]sulfanyl-6-propan-2-yloxane-2,4-dione is CC(C)C1OC(=O)C(Sc2csc(CO)c2C(C)(C)C)C(=O)C1CCc1ccc(N)cc1.
What is the InChIKey of 5-[2-(4-aminophenyl)ethyl]-3-[4-tert-butyl-5-(hydroxymethyl)thiophen-3-yl]sulfanyl-6-propan-2-yloxane-2,4-dione?
The InChIKey is ZLKFNDDJFNCJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4S2/c1-14(2)22-17(11-8-15-6-9-16(26)10-7-15)21(28)23(24(29)30-22)32-19-13-31-18(12-27)20(19)25(3,4)5/h6-7,9-10,13-14,17,22-23,27H,8,11-12,26H2,1-5H3.
What are the key properties of 5-[2-(4-aminophenyl)ethyl]-3-[4-tert-butyl-5-(hydroxymethyl)thiophen-3-yl]sulfanyl-6-propan-2-yloxane-2,4-dione?
5-[2-(4-aminophenyl)ethyl]-3-[4-tert-butyl-5-(hydroxymethyl)thiophen-3-yl]sulfanyl-6-propan-2-yloxane-2,4-dione has a molecular weight of 475.68 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-aminophenyl)ethyl]-3-[4-tert-butyl-5-(hydroxymethyl)thiophen-3-yl]sulfanyl-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 57080357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).