S-(3,5-ditert-butyl-4-hydroxyphenyl) 3-(N-[4-(4-benzylanilino)phenyl]anilino)-3-oxopropanethioate

C42H44N2O3S — CID 159675633

IUPACS-(3,5-ditert-butyl-4-hydroxyphenyl) 3-(N-[4-(4-benzylanilino)phenyl]anilino)-3-oxopropanethioate
SMILESCC(C)(C)c1cc(SC(=O)CC(=O)N(c2ccccc2)c2ccc(Nc3ccc(Cc4ccccc4)cc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C42H44N2O3S/c1-41(2,3)36-26-35(27-37(40(36)47)42(4,5)6)48-39(46)28-38(45)44(33-15-11-8-12-16-33)34-23-21-32(22-24-34)43-31-19-17-30(18-20-31)25-29-13-9-7-10-14-29/h7-24,26-27,43,47H,25,28H2,1-6H3
InChIKeyXUDZKIJZEVLRES-UHFFFAOYSA-N
MW656.89 g/mol
LogP10.70
Rot. Bonds9

About S-(3,5-ditert-butyl-4-hydroxyphenyl) 3-(N-[4-(4-benzylanilino)phenyl]anilino)-3-oxopropanethioate

S-(3,5-ditert-butyl-4-hydroxyphenyl) 3-(N-[4-(4-benzylanilino)phenyl]anilino)-3-oxopropanethioate (PubChem CID 159675633) has the molecular formula C42H44N2O3S and a molecular weight of 656.89 g/mol. Its IUPAC name is S-(3,5-ditert-butyl-4-hydroxyphenyl) 3-(N-[4-(4-benzylanilino)phenyl]anilino)-3-oxopropanethioate.

Molecular Properties

Compound NameS-(3,5-ditert-butyl-4-hydroxyphenyl) 3-(N-[4-(4-benzylanilino)phenyl]anilino)-3-oxopropanethioate
PubChem CID159675633
Molecular FormulaC42H44N2O3S
Molecular Weight656.89 g/mol
Exact Mass656.31
IUPAC NameS-(3,5-ditert-butyl-4-hydroxyphenyl) 3-(N-[4-(4-benzylanilino)phenyl]anilino)-3-oxopropanethioate
SMILESCC(C)(C)c1cc(SC(=O)CC(=O)N(c2ccccc2)c2ccc(Nc3ccc(Cc4ccccc4)cc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C42H44N2O3S/c1-41(2,3)36-26-35(27-37(40(36)47)42(4,5)6)48-39(46)28-38(45)44(33-15-11-8-12-16-33)34-23-21-32(22-24-34)43-31-19-17-30(18-20-31)25-29-13-9-7-10-14-29/h7-24,26-27,43,47H,25,28H2,1-6H3
InChIKeyXUDZKIJZEVLRES-UHFFFAOYSA-N
XLogP10.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.89
LogP ≤ 510.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3,5-ditert-butyl-4-hydroxyphenyl) 3-(N-[4-(4-benzylanilino)phenyl]anilino)-3-oxopropanethioate?
The IUPAC name of S-(3,5-ditert-butyl-4-hydroxyphenyl) 3-(N-[4-(4-benzylanilino)phenyl]anilino)-3-oxopropanethioate (CID 159675633) is S-(3,5-ditert-butyl-4-hydroxyphenyl) 3-(N-[4-(4-benzylanilino)phenyl]anilino)-3-oxopropanethioate.
What is the SMILES notation for S-(3,5-ditert-butyl-4-hydroxyphenyl) 3-(N-[4-(4-benzylanilino)phenyl]anilino)-3-oxopropanethioate?
The canonical SMILES for S-(3,5-ditert-butyl-4-hydroxyphenyl) 3-(N-[4-(4-benzylanilino)phenyl]anilino)-3-oxopropanethioate is CC(C)(C)c1cc(SC(=O)CC(=O)N(c2ccccc2)c2ccc(Nc3ccc(Cc4ccccc4)cc3)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of S-(3,5-ditert-butyl-4-hydroxyphenyl) 3-(N-[4-(4-benzylanilino)phenyl]anilino)-3-oxopropanethioate?
The InChIKey is XUDZKIJZEVLRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N2O3S/c1-41(2,3)36-26-35(27-37(40(36)47)42(4,5)6)48-39(46)28-38(45)44(33-15-11-8-12-16-33)34-23-21-32(22-24-34)43-31-19-17-30(18-20-31)25-29-13-9-7-10-14-29/h7-24,26-27,43,47H,25,28H2,1-6H3.
What are the key properties of S-(3,5-ditert-butyl-4-hydroxyphenyl) 3-(N-[4-(4-benzylanilino)phenyl]anilino)-3-oxopropanethioate?
S-(3,5-ditert-butyl-4-hydroxyphenyl) 3-(N-[4-(4-benzylanilino)phenyl]anilino)-3-oxopropanethioate has a molecular weight of 656.89 g/mol, XLogP of 10.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,5-ditert-butyl-4-hydroxyphenyl) 3-(N-[4-(4-benzylanilino)phenyl]anilino)-3-oxopropanethioate is sourced from PubChem (CID 159675633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).