methyl 2-[3-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-3-yl]-5-ethylphenyl]acetate

C25H21Cl2F3N2O2S — CID 90842389

IUPACmethyl 2-[3-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-3-yl]-5-ethylphenyl]acetate
SMILES[H]/N=C(/C/C(=N\c1cc(Cl)ccc1Cl)c1cc(-c2cc(CC)cc(CC(=O)OC)c2)cs1)C(F)(F)F
InChIInChI=1S/C25H21Cl2F3N2O2S/c1-3-14-6-15(9-24(33)34-2)8-16(7-14)17-10-22(35-13-17)21(12-23(31)25(28,29)30)32-20-11-18(26)4-5-19(20)27/h4-8,10-11,13,31H,3,9,12H2,1-2H3/b31-23-,32-21+
InChIKeyHPRTXYJAXWGGNA-FILRMEGDSA-N
MW541.42 g/mol
LogP8.09
Rot. Bonds8

About methyl 2-[3-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-3-yl]-5-ethylphenyl]acetate

methyl 2-[3-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-3-yl]-5-ethylphenyl]acetate (PubChem CID 90842389) has the molecular formula C25H21Cl2F3N2O2S and a molecular weight of 541.42 g/mol. Its IUPAC name is methyl 2-[3-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-3-yl]-5-ethylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-3-yl]-5-ethylphenyl]acetate
PubChem CID90842389
Molecular FormulaC25H21Cl2F3N2O2S
Molecular Weight541.42 g/mol
Exact Mass540.07
IUPAC Namemethyl 2-[3-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-3-yl]-5-ethylphenyl]acetate
SMILES[H]/N=C(/C/C(=N\c1cc(Cl)ccc1Cl)c1cc(-c2cc(CC)cc(CC(=O)OC)c2)cs1)C(F)(F)F
InChIInChI=1S/C25H21Cl2F3N2O2S/c1-3-14-6-15(9-24(33)34-2)8-16(7-14)17-10-22(35-13-17)21(12-23(31)25(28,29)30)32-20-11-18(26)4-5-19(20)27/h4-8,10-11,13,31H,3,9,12H2,1-2H3/b31-23-,32-21+
InChIKeyHPRTXYJAXWGGNA-FILRMEGDSA-N
XLogP8.09
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.42
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid
CID 91512469
methyl 4-(3-ethylphenyl)thiophene-2-carboxylate
CID 174626867
2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
CID 91278625
tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 91411372
methyl 2-[6-chloro-3-fluoro-2-(trifluoromethyl)phenyl]acetate
CID 171030086
carbon dioxide;methyl 2-(3-ethyl-5-methylphenyl)acetate
CID 160852641
methyl 2-[4-iodo-3,5-bis(trifluoromethyl)phenyl]acetate
CID 134638468
methyl 4-(3-chloro-5-hydroxyphenyl)thiophene-2-carboxylate
CID 53221429
ethyl 2-[5-chloro-2-(trifluoromethyl)phenyl]acetate
CID 66765121
methyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate
CID 134614131
methyl 4-(5-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate
CID 22305443
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
CID 121228410

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-3-yl]-5-ethylphenyl]acetate?
The IUPAC name of methyl 2-[3-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-3-yl]-5-ethylphenyl]acetate (CID 90842389) is methyl 2-[3-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-3-yl]-5-ethylphenyl]acetate.
What is the SMILES notation for methyl 2-[3-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-3-yl]-5-ethylphenyl]acetate?
The canonical SMILES for methyl 2-[3-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-3-yl]-5-ethylphenyl]acetate is [H]/N=C(/C/C(=N\c1cc(Cl)ccc1Cl)c1cc(-c2cc(CC)cc(CC(=O)OC)c2)cs1)C(F)(F)F.
What is the InChIKey of methyl 2-[3-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-3-yl]-5-ethylphenyl]acetate?
The InChIKey is HPRTXYJAXWGGNA-FILRMEGDSA-N. The full InChI is InChI=1S/C25H21Cl2F3N2O2S/c1-3-14-6-15(9-24(33)34-2)8-16(7-14)17-10-22(35-13-17)21(12-23(31)25(28,29)30)32-20-11-18(26)4-5-19(20)27/h4-8,10-11,13,31H,3,9,12H2,1-2H3/b31-23-,32-21+.
What are the key properties of methyl 2-[3-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-3-yl]-5-ethylphenyl]acetate?
methyl 2-[3-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-3-yl]-5-ethylphenyl]acetate has a molecular weight of 541.42 g/mol, XLogP of 8.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-3-yl]-5-ethylphenyl]acetate is sourced from PubChem (CID 90842389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).