N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide

C22H19F2N3O2S — CID 142836534

IUPACN-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide
SMILES[H]/N=C(\C=C\c1ccc(F)c(OC)c1)c1cc(NC(=O)Cc2cccs2)c(F)cc1N
InChIInChI=1S/C22H19F2N3O2S/c1-29-21-9-13(4-6-16(21)23)5-7-18(25)15-11-20(17(24)12-19(15)26)27-22(28)10-14-3-2-8-30-14/h2-9,11-12,25H,10,26H2,1H3,(H,27,28)/b7-5+,25-18+
InChIKeyNCGSIQKYYNJWLU-YPRSSGBJSA-N
MW427.48 g/mol
LogP4.88
Rot. Bonds7

About N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide

N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 142836534) has the molecular formula C22H19F2N3O2S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide
PubChem CID142836534
Molecular FormulaC22H19F2N3O2S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC NameN-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide
SMILES[H]/N=C(\C=C\c1ccc(F)c(OC)c1)c1cc(NC(=O)Cc2cccs2)c(F)cc1N
InChIInChI=1S/C22H19F2N3O2S/c1-29-21-9-13(4-6-16(21)23)5-7-18(25)15-11-20(17(24)12-19(15)26)27-22(28)10-14-3-2-8-30-14/h2-9,11-12,25H,10,26H2,1H3,(H,27,28)/b7-5+,25-18+
InChIKeyNCGSIQKYYNJWLU-YPRSSGBJSA-N
XLogP4.88
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 76907775
N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide
CID 143464080
N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide;ethane
CID 143464079
N-[4-amino-5-(1-benzothiophene-2-carboximidoyl)-2-fluorophenyl]-2-thiophen-2-ylacetamide
CID 142179012
N-[4-amino-2-methyl-5-[(E)-3-[3-[2-(3-prop-1-en-2-ylcyclohexyl)ethyl]phenyl]prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide
CID 143463953
N-[4-amino-2-fluoro-5-[(E)-3-naphthalen-2-ylprop-2-enimidoyl]phenyl]cyclopropanecarboxamide
CID 142836347
N-[4-amino-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]-1-cyanocyclopropane-1-carboxamide
CID 142835675
N-(2-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylacetamide
CID 18139931
[(2S)-1-amino-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 7712053
butyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 24670708
4-methoxy-3-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 63742917
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 135905133

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide (CID 142836534) is N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide is [H]/N=C(\C=C\c1ccc(F)c(OC)c1)c1cc(NC(=O)Cc2cccs2)c(F)cc1N.
What is the InChIKey of N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is NCGSIQKYYNJWLU-YPRSSGBJSA-N. The full InChI is InChI=1S/C22H19F2N3O2S/c1-29-21-9-13(4-6-16(21)23)5-7-18(25)15-11-20(17(24)12-19(15)26)27-22(28)10-14-3-2-8-30-14/h2-9,11-12,25H,10,26H2,1H3,(H,27,28)/b7-5+,25-18+.
What are the key properties of N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide?
N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 427.48 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 142836534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).