S-[5-[bis(2,3,3-trimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3,3-trimethylpentanethioate

C30H47BrFNO3S — CID 139701613

IUPACS-[5-[bis(2,3,3-trimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3,3-trimethylpentanethioate
SMILESCCC(C)(C)C(C)C(=O)Sc1cc(N(C(=O)C(C)C(C)(C)CC)C(=O)C(C)C(C)(C)CC)c(F)cc1Br
InChIInChI=1S/C30H47BrFNO3S/c1-13-28(7,8)18(4)25(34)33(26(35)19(5)29(9,10)14-2)23-17-24(21(31)16-22(23)32)37-27(36)20(6)30(11,12)15-3/h16-20H,13-15H2,1-12H3
InChIKeyLKSRGFRUVNPYMN-UHFFFAOYSA-N
MW600.68 g/mol
LogP9.28
Rot. Bonds11

About S-[5-[bis(2,3,3-trimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3,3-trimethylpentanethioate

S-[5-[bis(2,3,3-trimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3,3-trimethylpentanethioate (PubChem CID 139701613) has the molecular formula C30H47BrFNO3S and a molecular weight of 600.68 g/mol. Its IUPAC name is S-[5-[bis(2,3,3-trimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3,3-trimethylpentanethioate.

Molecular Properties

Compound NameS-[5-[bis(2,3,3-trimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3,3-trimethylpentanethioate
PubChem CID139701613
Molecular FormulaC30H47BrFNO3S
Molecular Weight600.68 g/mol
Exact Mass599.24
IUPAC NameS-[5-[bis(2,3,3-trimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3,3-trimethylpentanethioate
SMILESCCC(C)(C)C(C)C(=O)Sc1cc(N(C(=O)C(C)C(C)(C)CC)C(=O)C(C)C(C)(C)CC)c(F)cc1Br
InChIInChI=1S/C30H47BrFNO3S/c1-13-28(7,8)18(4)25(34)33(26(35)19(5)29(9,10)14-2)23-17-24(21(31)16-22(23)32)37-27(36)20(6)30(11,12)15-3/h16-20H,13-15H2,1-12H3
InChIKeyLKSRGFRUVNPYMN-UHFFFAOYSA-N
XLogP9.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[5-[bis(2,3-dimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3-dimethylpentanethioate
CID 139701626
S-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate
CID 139701751
N-(4-bromo-2-fluoro-5-formylphenyl)-N-[2,2-difluoropropyl(methyl)carbamoyl]prop-2-enamide
CID 177025021
2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one
CID 107616973
4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid
CID 139689292
tert-butyl N-[(4-bromo-5-fluoro-2-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134191898
S-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate
CID 139701262
(4-bromo-2-fluorophenyl)-tert-butylcarbamic acid
CID 66589257
3-bromo-4-fluoro-N-methyl-N-(2-methylbutan-2-yl)benzamide
CID 103707583
butan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139690133
4-bromo-2,5-difluoro-N,N-dipropylaniline
CID 107612880
3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid
CID 117492121

Frequently Asked Questions

What is the IUPAC name of S-[5-[bis(2,3,3-trimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3,3-trimethylpentanethioate?
The IUPAC name of S-[5-[bis(2,3,3-trimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3,3-trimethylpentanethioate (CID 139701613) is S-[5-[bis(2,3,3-trimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3,3-trimethylpentanethioate.
What is the SMILES notation for S-[5-[bis(2,3,3-trimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3,3-trimethylpentanethioate?
The canonical SMILES for S-[5-[bis(2,3,3-trimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3,3-trimethylpentanethioate is CCC(C)(C)C(C)C(=O)Sc1cc(N(C(=O)C(C)C(C)(C)CC)C(=O)C(C)C(C)(C)CC)c(F)cc1Br.
What is the InChIKey of S-[5-[bis(2,3,3-trimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3,3-trimethylpentanethioate?
The InChIKey is LKSRGFRUVNPYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47BrFNO3S/c1-13-28(7,8)18(4)25(34)33(26(35)19(5)29(9,10)14-2)23-17-24(21(31)16-22(23)32)37-27(36)20(6)30(11,12)15-3/h16-20H,13-15H2,1-12H3.
What are the key properties of S-[5-[bis(2,3,3-trimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3,3-trimethylpentanethioate?
S-[5-[bis(2,3,3-trimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3,3-trimethylpentanethioate has a molecular weight of 600.68 g/mol, XLogP of 9.28, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[bis(2,3,3-trimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3,3-trimethylpentanethioate is sourced from PubChem (CID 139701613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).