[2-[[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enylidene]amino]phenyl] 2,2-dimethylpropanoate

C26H25F3N2O4S2 — CID 59632679

IUPAC[2-[[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enylidene]amino]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccccc1/N=C(\C=C(/N)C(F)(F)F)c1cc(-c2cccc(S(C)(=O)=O)c2)cs1
InChIInChI=1S/C26H25F3N2O4S2/c1-25(2,3)24(32)35-21-11-6-5-10-19(21)31-20(14-23(30)26(27,28)29)22-13-17(15-36-22)16-8-7-9-18(12-16)37(4,33)34/h5-15H,30H2,1-4H3/b23-14-,31-20+
InChIKeyRWSSEIKRMRHEKI-XAVMQQOESA-N
MW550.62 g/mol
LogP6.30
Rot. Bonds6

About [2-[[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enylidene]amino]phenyl] 2,2-dimethylpropanoate

[2-[[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enylidene]amino]phenyl] 2,2-dimethylpropanoate (PubChem CID 59632679) has the molecular formula C26H25F3N2O4S2 and a molecular weight of 550.62 g/mol. Its IUPAC name is [2-[[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enylidene]amino]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enylidene]amino]phenyl] 2,2-dimethylpropanoate
PubChem CID59632679
Molecular FormulaC26H25F3N2O4S2
Molecular Weight550.62 g/mol
Exact Mass550.12
IUPAC Name[2-[[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enylidene]amino]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccccc1/N=C(\C=C(/N)C(F)(F)F)c1cc(-c2cccc(S(C)(=O)=O)c2)cs1
InChIInChI=1S/C26H25F3N2O4S2/c1-25(2,3)24(32)35-21-11-6-5-10-19(21)31-20(14-23(30)26(27,28)29)22-13-17(15-36-22)16-8-7-9-18(12-16)37(4,33)34/h5-15H,30H2,1-4H3/b23-14-,31-20+
InChIKeyRWSSEIKRMRHEKI-XAVMQQOESA-N
XLogP6.30
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enylidene]amino]phenyl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-4-(2-propan-2-yloxyphenyl)iminobut-2-en-2-amine
CID 59633163
(Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine
CID 59633082
(Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine
CID 59632878
(Z)-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]-4-[2-(trifluoromethyl)phenyl]iminobut-2-en-2-amine
CID 59633200
(Z)-1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
CID 59632486
1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
CID 68655693
[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl] 2-methylpropanoate
CID 68655522
4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
CID 91103782
1,1-dimethyl-2-[2-(3-methylsulfonylphenyl)phenyl]guanidine
CID 19089225
(Z)-1,1,1-trifluoro-4-[2-[furan-2-ylmethyl(methyl)amino]ethylimino]-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine
CID 59632035
1-[2-(3-chloropropoxy)phenyl]-5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 59633455
6-[2-[5-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]hexan-2-one
CID 59633382

Frequently Asked Questions

What is the IUPAC name of [2-[[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enylidene]amino]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enylidene]amino]phenyl] 2,2-dimethylpropanoate (CID 59632679) is [2-[[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enylidene]amino]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enylidene]amino]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enylidene]amino]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccccc1/N=C(\C=C(/N)C(F)(F)F)c1cc(-c2cccc(S(C)(=O)=O)c2)cs1.
What is the InChIKey of [2-[[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enylidene]amino]phenyl] 2,2-dimethylpropanoate?
The InChIKey is RWSSEIKRMRHEKI-XAVMQQOESA-N. The full InChI is InChI=1S/C26H25F3N2O4S2/c1-25(2,3)24(32)35-21-11-6-5-10-19(21)31-20(14-23(30)26(27,28)29)22-13-17(15-36-22)16-8-7-9-18(12-16)37(4,33)34/h5-15H,30H2,1-4H3/b23-14-,31-20+.
What are the key properties of [2-[[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enylidene]amino]phenyl] 2,2-dimethylpropanoate?
[2-[[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enylidene]amino]phenyl] 2,2-dimethylpropanoate has a molecular weight of 550.62 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enylidene]amino]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59632679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).