2-chloro-5-[sulfinato-(4,4,4-trifluoro-1-methoxy-1-oxo-3-phenylbutan-2-yl)amino]thiophene

C15H12ClF3NO4S2- — CID 68726706

IUPAC2-chloro-5-[sulfinato-(4,4,4-trifluoro-1-methoxy-1-oxo-3-phenylbutan-2-yl)amino]thiophene
SMILESCOC(=O)C(C(c1ccccc1)C(F)(F)F)N(c1ccc(Cl)s1)S(=O)[O-]
InChIInChI=1S/C15H13ClF3NO4S2/c1-24-14(21)13(20(26(22)23)11-8-7-10(16)25-11)12(15(17,18)19)9-5-3-2-4-6-9/h2-8,12-13H,1H3,(H,22,23)/p-1
InChIKeyQAAJDHMEWOGLJF-UHFFFAOYSA-M
MW426.85 g/mol
LogP3.89
Rot. Bonds6

About 2-chloro-5-[sulfinato-(4,4,4-trifluoro-1-methoxy-1-oxo-3-phenylbutan-2-yl)amino]thiophene

2-chloro-5-[sulfinato-(4,4,4-trifluoro-1-methoxy-1-oxo-3-phenylbutan-2-yl)amino]thiophene (PubChem CID 68726706) has the molecular formula C15H12ClF3NO4S2- and a molecular weight of 426.85 g/mol. Its IUPAC name is 2-chloro-5-[sulfinato-(4,4,4-trifluoro-1-methoxy-1-oxo-3-phenylbutan-2-yl)amino]thiophene.

Molecular Properties

Compound Name2-chloro-5-[sulfinato-(4,4,4-trifluoro-1-methoxy-1-oxo-3-phenylbutan-2-yl)amino]thiophene
PubChem CID68726706
Molecular FormulaC15H12ClF3NO4S2-
Molecular Weight426.85 g/mol
Exact Mass425.99
IUPAC Name2-chloro-5-[sulfinato-(4,4,4-trifluoro-1-methoxy-1-oxo-3-phenylbutan-2-yl)amino]thiophene
SMILESCOC(=O)C(C(c1ccccc1)C(F)(F)F)N(c1ccc(Cl)s1)S(=O)[O-]
InChIInChI=1S/C15H13ClF3NO4S2/c1-24-14(21)13(20(26(22)23)11-8-7-10(16)25-11)12(15(17,18)19)9-5-3-2-4-6-9/h2-8,12-13H,1H3,(H,22,23)/p-1
InChIKeyQAAJDHMEWOGLJF-UHFFFAOYSA-M
XLogP3.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate
CID 68725831
methyl 2-[1-(5-chlorothiophen-2-yl)ethylamino]-2-phenylacetate
CID 62111155
methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate
CID 122210226
methyl (2S)-2-amino-2-(5-chlorothiophen-2-yl)acetate
CID 12968026
methyl 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-phenylacetate
CID 122393653
1-(4-hydroxyphenyl)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]benzene
CID 90882601
[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate
CID 164670469
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
5-chloro-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide
CID 9330177
3,3,3-trifluoro-N-methyl-1,2-diphenylpropan-1-amine
CID 69396432
methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
CID 87451510
methyl 2-chloro-2-(4-phenylphenyl)acetate
CID 55048098

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[sulfinato-(4,4,4-trifluoro-1-methoxy-1-oxo-3-phenylbutan-2-yl)amino]thiophene?
The IUPAC name of 2-chloro-5-[sulfinato-(4,4,4-trifluoro-1-methoxy-1-oxo-3-phenylbutan-2-yl)amino]thiophene (CID 68726706) is 2-chloro-5-[sulfinato-(4,4,4-trifluoro-1-methoxy-1-oxo-3-phenylbutan-2-yl)amino]thiophene.
What is the SMILES notation for 2-chloro-5-[sulfinato-(4,4,4-trifluoro-1-methoxy-1-oxo-3-phenylbutan-2-yl)amino]thiophene?
The canonical SMILES for 2-chloro-5-[sulfinato-(4,4,4-trifluoro-1-methoxy-1-oxo-3-phenylbutan-2-yl)amino]thiophene is COC(=O)C(C(c1ccccc1)C(F)(F)F)N(c1ccc(Cl)s1)S(=O)[O-].
What is the InChIKey of 2-chloro-5-[sulfinato-(4,4,4-trifluoro-1-methoxy-1-oxo-3-phenylbutan-2-yl)amino]thiophene?
The InChIKey is QAAJDHMEWOGLJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13ClF3NO4S2/c1-24-14(21)13(20(26(22)23)11-8-7-10(16)25-11)12(15(17,18)19)9-5-3-2-4-6-9/h2-8,12-13H,1H3,(H,22,23)/p-1.
What are the key properties of 2-chloro-5-[sulfinato-(4,4,4-trifluoro-1-methoxy-1-oxo-3-phenylbutan-2-yl)amino]thiophene?
2-chloro-5-[sulfinato-(4,4,4-trifluoro-1-methoxy-1-oxo-3-phenylbutan-2-yl)amino]thiophene has a molecular weight of 426.85 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[sulfinato-(4,4,4-trifluoro-1-methoxy-1-oxo-3-phenylbutan-2-yl)amino]thiophene is sourced from PubChem (CID 68726706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).