[2-bromo-1-[2-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-iminoprop-1-enyl]-methylazanium

C24H28BrClF3N4O3S+ — CID 163713568

IUPAC[2-bromo-1-[2-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(Br)=C([NH2+]C)c1cc(C(=O)NC(CNC(=O)OC(C)(C)C)Cc2ccccc2C(F)(F)F)sc1Cl
InChIInChI=1S/C24H27BrClF3N4O3S/c1-23(2,3)36-22(35)32-12-14(9-13-7-5-6-8-16(13)24(27,28)29)33-21(34)18-10-15(20(26)37-18)19(31-4)17(25)11-30/h5-8,10-11,14,30-31H,9,12H2,1-4H3,(H,32,35)(H,33,34)/p+1/b19-17?,30-11+
InChIKeyKLJOWHPYGSIYJQ-ZKROBLKNSA-O
MW624.93 g/mol
LogP5.19
Rot. Bonds9

About [2-bromo-1-[2-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-iminoprop-1-enyl]-methylazanium

[2-bromo-1-[2-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-iminoprop-1-enyl]-methylazanium (PubChem CID 163713568) has the molecular formula C24H28BrClF3N4O3S+ and a molecular weight of 624.93 g/mol. Its IUPAC name is [2-bromo-1-[2-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-iminoprop-1-enyl]-methylazanium.

Molecular Properties

Compound Name[2-bromo-1-[2-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-iminoprop-1-enyl]-methylazanium
PubChem CID163713568
Molecular FormulaC24H28BrClF3N4O3S+
Molecular Weight624.93 g/mol
Exact Mass623.07
IUPAC Name[2-bromo-1-[2-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(Br)=C([NH2+]C)c1cc(C(=O)NC(CNC(=O)OC(C)(C)C)Cc2ccccc2C(F)(F)F)sc1Cl
InChIInChI=1S/C24H27BrClF3N4O3S/c1-23(2,3)36-22(35)32-12-14(9-13-7-5-6-8-16(13)24(27,28)29)33-21(34)18-10-15(20(26)37-18)19(31-4)17(25)11-30/h5-8,10-11,14,30-31H,9,12H2,1-4H3,(H,32,35)(H,33,34)/p+1/b19-17?,30-11+
InChIKeyKLJOWHPYGSIYJQ-ZKROBLKNSA-O
XLogP5.19
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.93
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethylethyl {(2S)-2-{[(4-bromo-5-chloro-2-thienyl)carbonyl]amino}-3-[2-(trifluoromethyl)phenyl]propyl}carbamate
CID 57826803
[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid
CID 67066057
[(2R)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]-tert-butylcarbamic acid
CID 67066058
tert-butyl N-[(2S)-2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate
CID 68348990
[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
CID 68670339
[(2R)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
CID 68670341
[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]pentan-3-yl]carbamic acid
CID 69022504
tert-butyl N-[2-[(4-bromo-5-methylthiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate
CID 77487371
tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]propyl]carbamate
CID 91180054
[(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-bromo-3-iminoprop-1-enyl]-methylazanium
CID 143734314
[(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium
CID 143734336
[(Z)-1-[5-[[2-amino-1-(4-fluorophenyl)ethyl]carbamoyl]-2-chlorothiophen-3-yl]-3-iminoprop-1-enyl]-methylazanium
CID 143734346

Frequently Asked Questions

What is the IUPAC name of [2-bromo-1-[2-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-iminoprop-1-enyl]-methylazanium?
The IUPAC name of [2-bromo-1-[2-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-iminoprop-1-enyl]-methylazanium (CID 163713568) is [2-bromo-1-[2-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-iminoprop-1-enyl]-methylazanium.
What is the SMILES notation for [2-bromo-1-[2-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-iminoprop-1-enyl]-methylazanium?
The canonical SMILES for [2-bromo-1-[2-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-iminoprop-1-enyl]-methylazanium is [H]/N=C/C(Br)=C([NH2+]C)c1cc(C(=O)NC(CNC(=O)OC(C)(C)C)Cc2ccccc2C(F)(F)F)sc1Cl.
What is the InChIKey of [2-bromo-1-[2-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-iminoprop-1-enyl]-methylazanium?
The InChIKey is KLJOWHPYGSIYJQ-ZKROBLKNSA-O. The full InChI is InChI=1S/C24H27BrClF3N4O3S/c1-23(2,3)36-22(35)32-12-14(9-13-7-5-6-8-16(13)24(27,28)29)33-21(34)18-10-15(20(26)37-18)19(31-4)17(25)11-30/h5-8,10-11,14,30-31H,9,12H2,1-4H3,(H,32,35)(H,33,34)/p+1/b19-17?,30-11+.
What are the key properties of [2-bromo-1-[2-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-iminoprop-1-enyl]-methylazanium?
[2-bromo-1-[2-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-iminoprop-1-enyl]-methylazanium has a molecular weight of 624.93 g/mol, XLogP of 5.19, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-1-[2-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-iminoprop-1-enyl]-methylazanium is sourced from PubChem (CID 163713568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).