[(E)-2-methylbut-1-enyl] 4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-5-methylthiophene-2-carboximidate

C24H22F2N2O2S — CID 143757478

IUPAC[(E)-2-methylbut-1-enyl] 4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-5-methylthiophene-2-carboximidate
SMILES[H]/N=C(\O/C=C(\C)CC)c1cc(-c2ccc(NC(=O)c3c(F)cccc3F)cc2)c(C)s1
InChIInChI=1S/C24H22F2N2O2S/c1-4-14(2)13-30-23(27)21-12-18(15(3)31-21)16-8-10-17(11-9-16)28-24(29)22-19(25)6-5-7-20(22)26/h5-13,27H,4H2,1-3H3,(H,28,29)/b14-13+,27-23-
InChIKeyRMEDSFJIDWUUPC-RVPACIEWSA-N
MW440.52 g/mol
LogP6.91
Rot. Bonds6

About [(E)-2-methylbut-1-enyl] 4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-5-methylthiophene-2-carboximidate

[(E)-2-methylbut-1-enyl] 4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-5-methylthiophene-2-carboximidate (PubChem CID 143757478) has the molecular formula C24H22F2N2O2S and a molecular weight of 440.52 g/mol. Its IUPAC name is [(E)-2-methylbut-1-enyl] 4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-5-methylthiophene-2-carboximidate.

Molecular Properties

Compound Name[(E)-2-methylbut-1-enyl] 4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-5-methylthiophene-2-carboximidate
PubChem CID143757478
Molecular FormulaC24H22F2N2O2S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name[(E)-2-methylbut-1-enyl] 4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-5-methylthiophene-2-carboximidate
SMILES[H]/N=C(\O/C=C(\C)CC)c1cc(-c2ccc(NC(=O)c3c(F)cccc3F)cc2)c(C)s1
InChIInChI=1S/C24H22F2N2O2S/c1-4-14(2)13-30-23(27)21-12-18(15(3)31-21)16-8-10-17(11-9-16)28-24(29)22-19(25)6-5-7-20(22)26/h5-13,27H,4H2,1-3H3,(H,28,29)/b14-13+,27-23-
InChIKeyRMEDSFJIDWUUPC-RVPACIEWSA-N
XLogP6.91
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-N-[4-[2-methyl-5-(1-methyltetrazol-5-yl)thiophen-3-yl]phenyl]benzamide
CID 59334276
2,6-difluoro-N-[4-[2-methyl-5-(1,3-oxazol-2-yl)thiophen-3-yl]phenyl]benzamide
CID 24875603
N-[4-(2,5-dichlorophenyl)phenyl]-2,6-difluorobenzamide
CID 11222663
2,6-difluoro-N-(4-methylphenyl)benzamide;ethane
CID 143234800
N-[4-(5-chloro-2-methoxy-3-pyridinyl)phenyl]-2,6-difluorobenzamide;hydrochloride
CID 73052207
2,6-difluoro-N-[4-[(E)-3-methylpent-2-en-2-yl]phenyl]benzamide
CID 58110509
N-[4-(5-ethyl-3-methyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]-2,6-difluorobenzamide
CID 86764080
[(E)-3-[4-[(2,6-difluorobenzoyl)amino]phenyl]but-2-en-2-yl] acetate
CID 58992446
ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 78771957
N-[4-[1-(chloromethyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]phenyl]-2,6-difluorobenzamide
CID 142993996
N-[4-[3-(cyclopropylmethyl)-6-methyl-2-oxo-1,3-benzoxazol-5-yl]phenyl]-2,6-difluorobenzamide
CID 86763757
N-(3,4-diethoxyphenyl)-2,6-difluorobenzamide
CID 26212684

Frequently Asked Questions

What is the IUPAC name of [(E)-2-methylbut-1-enyl] 4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-5-methylthiophene-2-carboximidate?
The IUPAC name of [(E)-2-methylbut-1-enyl] 4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-5-methylthiophene-2-carboximidate (CID 143757478) is [(E)-2-methylbut-1-enyl] 4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-5-methylthiophene-2-carboximidate.
What is the SMILES notation for [(E)-2-methylbut-1-enyl] 4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-5-methylthiophene-2-carboximidate?
The canonical SMILES for [(E)-2-methylbut-1-enyl] 4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-5-methylthiophene-2-carboximidate is [H]/N=C(\O/C=C(\C)CC)c1cc(-c2ccc(NC(=O)c3c(F)cccc3F)cc2)c(C)s1.
What is the InChIKey of [(E)-2-methylbut-1-enyl] 4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-5-methylthiophene-2-carboximidate?
The InChIKey is RMEDSFJIDWUUPC-RVPACIEWSA-N. The full InChI is InChI=1S/C24H22F2N2O2S/c1-4-14(2)13-30-23(27)21-12-18(15(3)31-21)16-8-10-17(11-9-16)28-24(29)22-19(25)6-5-7-20(22)26/h5-13,27H,4H2,1-3H3,(H,28,29)/b14-13+,27-23-.
What are the key properties of [(E)-2-methylbut-1-enyl] 4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-5-methylthiophene-2-carboximidate?
[(E)-2-methylbut-1-enyl] 4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-5-methylthiophene-2-carboximidate has a molecular weight of 440.52 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methylbut-1-enyl] 4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-5-methylthiophene-2-carboximidate is sourced from PubChem (CID 143757478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).