2-[3-amino-5-tert-butyl-2-(ethylsulfanylmethyl)phenyl]-1-[3-[2-(3-amino-5-tert-butyl-2-propylsulfanylphenyl)acetyl]phenyl]ethanone

C36H48N2O2S2 — CID 161051314

IUPAC2-[3-amino-5-tert-butyl-2-(ethylsulfanylmethyl)phenyl]-1-[3-[2-(3-amino-5-tert-butyl-2-propylsulfanylphenyl)acetyl]phenyl]ethanone
SMILESCCCSc1c(N)cc(C(C)(C)C)cc1CC(=O)c1cccc(C(=O)Cc2cc(C(C)(C)C)cc(N)c2CSCC)c1
InChIInChI=1S/C36H48N2O2S2/c1-9-14-42-34-26(17-28(21-31(34)38)36(6,7)8)19-33(40)24-13-11-12-23(15-24)32(39)18-25-16-27(35(3,4)5)20-30(37)29(25)22-41-10-2/h11-13,15-17,20-21H,9-10,14,18-19,22,37-38H2,1-8H3
InChIKeyJBOZTQIHKNFGFA-UHFFFAOYSA-N
MW604.93 g/mol
LogP9.05
Rot. Bonds12

About 2-[3-amino-5-tert-butyl-2-(ethylsulfanylmethyl)phenyl]-1-[3-[2-(3-amino-5-tert-butyl-2-propylsulfanylphenyl)acetyl]phenyl]ethanone

2-[3-amino-5-tert-butyl-2-(ethylsulfanylmethyl)phenyl]-1-[3-[2-(3-amino-5-tert-butyl-2-propylsulfanylphenyl)acetyl]phenyl]ethanone (PubChem CID 161051314) has the molecular formula C36H48N2O2S2 and a molecular weight of 604.93 g/mol. Its IUPAC name is 2-[3-amino-5-tert-butyl-2-(ethylsulfanylmethyl)phenyl]-1-[3-[2-(3-amino-5-tert-butyl-2-propylsulfanylphenyl)acetyl]phenyl]ethanone.

Molecular Properties

Compound Name2-[3-amino-5-tert-butyl-2-(ethylsulfanylmethyl)phenyl]-1-[3-[2-(3-amino-5-tert-butyl-2-propylsulfanylphenyl)acetyl]phenyl]ethanone
PubChem CID161051314
Molecular FormulaC36H48N2O2S2
Molecular Weight604.93 g/mol
Exact Mass604.32
IUPAC Name2-[3-amino-5-tert-butyl-2-(ethylsulfanylmethyl)phenyl]-1-[3-[2-(3-amino-5-tert-butyl-2-propylsulfanylphenyl)acetyl]phenyl]ethanone
SMILESCCCSc1c(N)cc(C(C)(C)C)cc1CC(=O)c1cccc(C(=O)Cc2cc(C(C)(C)C)cc(N)c2CSCC)c1
InChIInChI=1S/C36H48N2O2S2/c1-9-14-42-34-26(17-28(21-31(34)38)36(6,7)8)19-33(40)24-13-11-12-23(15-24)32(39)18-25-16-27(35(3,4)5)20-30(37)29(25)22-41-10-2/h11-13,15-17,20-21H,9-10,14,18-19,22,37-38H2,1-8H3
InChIKeyJBOZTQIHKNFGFA-UHFFFAOYSA-N
XLogP9.05
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.93
LogP ≤ 59.05
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 2-[3-amino-5-tert-butyl-2-(ethylsulfanylmethyl)phenyl]-1-[3-[2-(3-amino-5-tert-butyl-2-propylsulfanylphenyl)acetyl]phenyl]ethanone?
The IUPAC name of 2-[3-amino-5-tert-butyl-2-(ethylsulfanylmethyl)phenyl]-1-[3-[2-(3-amino-5-tert-butyl-2-propylsulfanylphenyl)acetyl]phenyl]ethanone (CID 161051314) is 2-[3-amino-5-tert-butyl-2-(ethylsulfanylmethyl)phenyl]-1-[3-[2-(3-amino-5-tert-butyl-2-propylsulfanylphenyl)acetyl]phenyl]ethanone.
What is the SMILES notation for 2-[3-amino-5-tert-butyl-2-(ethylsulfanylmethyl)phenyl]-1-[3-[2-(3-amino-5-tert-butyl-2-propylsulfanylphenyl)acetyl]phenyl]ethanone?
The canonical SMILES for 2-[3-amino-5-tert-butyl-2-(ethylsulfanylmethyl)phenyl]-1-[3-[2-(3-amino-5-tert-butyl-2-propylsulfanylphenyl)acetyl]phenyl]ethanone is CCCSc1c(N)cc(C(C)(C)C)cc1CC(=O)c1cccc(C(=O)Cc2cc(C(C)(C)C)cc(N)c2CSCC)c1.
What is the InChIKey of 2-[3-amino-5-tert-butyl-2-(ethylsulfanylmethyl)phenyl]-1-[3-[2-(3-amino-5-tert-butyl-2-propylsulfanylphenyl)acetyl]phenyl]ethanone?
The InChIKey is JBOZTQIHKNFGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O2S2/c1-9-14-42-34-26(17-28(21-31(34)38)36(6,7)8)19-33(40)24-13-11-12-23(15-24)32(39)18-25-16-27(35(3,4)5)20-30(37)29(25)22-41-10-2/h11-13,15-17,20-21H,9-10,14,18-19,22,37-38H2,1-8H3.
What are the key properties of 2-[3-amino-5-tert-butyl-2-(ethylsulfanylmethyl)phenyl]-1-[3-[2-(3-amino-5-tert-butyl-2-propylsulfanylphenyl)acetyl]phenyl]ethanone?
2-[3-amino-5-tert-butyl-2-(ethylsulfanylmethyl)phenyl]-1-[3-[2-(3-amino-5-tert-butyl-2-propylsulfanylphenyl)acetyl]phenyl]ethanone has a molecular weight of 604.93 g/mol, XLogP of 9.05, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-tert-butyl-2-(ethylsulfanylmethyl)phenyl]-1-[3-[2-(3-amino-5-tert-butyl-2-propylsulfanylphenyl)acetyl]phenyl]ethanone is sourced from PubChem (CID 161051314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).