4-amino-3-[(E)-3-(2,4-difluorophenyl)prop-2-enimidoyl]-2-methoxy-N-(thiophen-2-ylmethyl)benzamide

C22H19F2N3O2S — CID 142835924

IUPAC4-amino-3-[(E)-3-(2,4-difluorophenyl)prop-2-enimidoyl]-2-methoxy-N-(thiophen-2-ylmethyl)benzamide
SMILES[H]/N=C(\C=C\c1ccc(F)cc1F)c1c(N)ccc(C(=O)NCc2cccs2)c1OC
InChIInChI=1S/C22H19F2N3O2S/c1-29-21-16(22(28)27-12-15-3-2-10-30-15)7-9-19(26)20(21)18(25)8-5-13-4-6-14(23)11-17(13)24/h2-11,25H,12,26H2,1H3,(H,27,28)/b8-5+,25-18+
InChIKeyJHQXQTVXWGIRSP-JWCNJOBLSA-N
MW427.48 g/mol
LogP4.63
Rot. Bonds7

About 4-amino-3-[(E)-3-(2,4-difluorophenyl)prop-2-enimidoyl]-2-methoxy-N-(thiophen-2-ylmethyl)benzamide

4-amino-3-[(E)-3-(2,4-difluorophenyl)prop-2-enimidoyl]-2-methoxy-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 142835924) has the molecular formula C22H19F2N3O2S and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-amino-3-[(E)-3-(2,4-difluorophenyl)prop-2-enimidoyl]-2-methoxy-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-amino-3-[(E)-3-(2,4-difluorophenyl)prop-2-enimidoyl]-2-methoxy-N-(thiophen-2-ylmethyl)benzamide
PubChem CID142835924
Molecular FormulaC22H19F2N3O2S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name4-amino-3-[(E)-3-(2,4-difluorophenyl)prop-2-enimidoyl]-2-methoxy-N-(thiophen-2-ylmethyl)benzamide
SMILES[H]/N=C(\C=C\c1ccc(F)cc1F)c1c(N)ccc(C(=O)NCc2cccs2)c1OC
InChIInChI=1S/C22H19F2N3O2S/c1-29-21-16(22(28)27-12-15-3-2-10-30-15)7-9-19(26)20(21)18(25)8-5-13-4-6-14(23)11-17(13)24/h2-11,25H,12,26H2,1H3,(H,27,28)/b8-5+,25-18+
InChIKeyJHQXQTVXWGIRSP-JWCNJOBLSA-N
XLogP4.63
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 ≤ 54.63
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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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(E)-3-(2,4-difluorophenyl)prop-2-enimidoyl]-2-methoxy-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 4-amino-3-[(E)-3-(2,4-difluorophenyl)prop-2-enimidoyl]-2-methoxy-N-(thiophen-2-ylmethyl)benzamide (CID 142835924) is 4-amino-3-[(E)-3-(2,4-difluorophenyl)prop-2-enimidoyl]-2-methoxy-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 4-amino-3-[(E)-3-(2,4-difluorophenyl)prop-2-enimidoyl]-2-methoxy-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 4-amino-3-[(E)-3-(2,4-difluorophenyl)prop-2-enimidoyl]-2-methoxy-N-(thiophen-2-ylmethyl)benzamide is [H]/N=C(\C=C\c1ccc(F)cc1F)c1c(N)ccc(C(=O)NCc2cccs2)c1OC.
What is the InChIKey of 4-amino-3-[(E)-3-(2,4-difluorophenyl)prop-2-enimidoyl]-2-methoxy-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is JHQXQTVXWGIRSP-JWCNJOBLSA-N. The full InChI is InChI=1S/C22H19F2N3O2S/c1-29-21-16(22(28)27-12-15-3-2-10-30-15)7-9-19(26)20(21)18(25)8-5-13-4-6-14(23)11-17(13)24/h2-11,25H,12,26H2,1H3,(H,27,28)/b8-5+,25-18+.
What are the key properties of 4-amino-3-[(E)-3-(2,4-difluorophenyl)prop-2-enimidoyl]-2-methoxy-N-(thiophen-2-ylmethyl)benzamide?
4-amino-3-[(E)-3-(2,4-difluorophenyl)prop-2-enimidoyl]-2-methoxy-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 427.48 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(E)-3-(2,4-difluorophenyl)prop-2-enimidoyl]-2-methoxy-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 142835924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).