(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

C23H24F3N3O3S2 — CID 59632035

IUPAC(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
SMILESCN(CC/N=C(/C=C(\N)C(F)(F)F)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)Cc1ccco1
InChIInChI=1S/C23H24F3N3O3S2/c1-29(15-17-6-4-12-32-17)11-10-28-19(14-22(27)23(24,25)26)21-9-8-20(33-21)16-5-3-7-18(13-16)34(2,30)31/h3-9,12-14H,10-11,15,27H2,1-2H3/b22-14-,28-19-
InChIKeyUKOACJCSDRKODW-OKYPGGPHSA-N
MW511.59 g/mol
LogP4.74
Rot. Bonds9

About (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

(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 (PubChem CID 59632035) has the molecular formula C23H24F3N3O3S2 and a molecular weight of 511.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59632035
Molecular FormulaC23H24F3N3O3S2
Molecular Weight511.59 g/mol
Exact Mass511.12
IUPAC Name(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
SMILESCN(CC/N=C(/C=C(\N)C(F)(F)F)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)Cc1ccco1
InChIInChI=1S/C23H24F3N3O3S2/c1-29(15-17-6-4-12-32-17)11-10-28-19(14-22(27)23(24,25)26)21-9-8-20(33-21)16-5-3-7-18(13-16)34(2,30)31/h3-9,12-14H,10-11,15,27H2,1-2H3/b22-14-,28-19-
InChIKeyUKOACJCSDRKODW-OKYPGGPHSA-N
XLogP4.74
TPSA88.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorophenyl)imino-1-N-(furan-2-ylmethyl)-1-N-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-ene-1,2-diamine
CID 173499482
(Z)-1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
CID 59632486
5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid
CID 53486055
3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
CID 90952968
5-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N-methylthiophene-2-carboxamide
CID 18109835
4,4,4-trifluoro-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
CID 91453208
(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-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-4-(2-propan-2-yloxyphenyl)iminobut-2-en-2-amine
CID 59633163
3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid
CID 173499477
N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine
CID 91423576
N-[4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butyl]-N-methylhexan-1-amine
CID 90922193
N-(furan-2-ylmethyl)-N,2-dimethyl-5-methylsulfonylbenzamide
CID 27739527

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(CC/N=C(/C=C(\N)C(F)(F)F)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)Cc1ccco1.
What is the InChIKey of (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?
The InChIKey is UKOACJCSDRKODW-OKYPGGPHSA-N. The full InChI is InChI=1S/C23H24F3N3O3S2/c1-29(15-17-6-4-12-32-17)11-10-28-19(14-22(27)23(24,25)26)21-9-8-20(33-21)16-5-3-7-18(13-16)34(2,30)31/h3-9,12-14H,10-11,15,27H2,1-2H3/b22-14-,28-19-.
What are the key properties of (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?
(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 has a molecular weight of 511.59 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59632035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).