ethyl 2-[[[3-amino-4-methoxy-2-[(Z)-4,4,4-trifluorobut-1-enyl]phenyl]-methylsulfanylmethylidene]amino]acetate

C17H21F3N2O3S — CID 143744518

IUPACethyl 2-[[[3-amino-4-methoxy-2-[(Z)-4,4,4-trifluorobut-1-enyl]phenyl]-methylsulfanylmethylidene]amino]acetate
SMILESCCOC(=O)C/N=C(\SC)c1ccc(OC)c(N)c1/C=C\CC(F)(F)F
InChIInChI=1S/C17H21F3N2O3S/c1-4-25-14(23)10-22-16(26-3)12-7-8-13(24-2)15(21)11(12)6-5-9-17(18,19)20/h5-8H,4,9-10,21H2,1-3H3/b6-5-,22-16-
InChIKeyIDXNFJYVSSSBRZ-PEGZWWJOSA-N
MW390.43 g/mol
LogP3.92
Rot. Bonds7

About ethyl 2-[[[3-amino-4-methoxy-2-[(Z)-4,4,4-trifluorobut-1-enyl]phenyl]-methylsulfanylmethylidene]amino]acetate

ethyl 2-[[[3-amino-4-methoxy-2-[(Z)-4,4,4-trifluorobut-1-enyl]phenyl]-methylsulfanylmethylidene]amino]acetate (PubChem CID 143744518) has the molecular formula C17H21F3N2O3S and a molecular weight of 390.43 g/mol. Its IUPAC name is ethyl 2-[[[3-amino-4-methoxy-2-[(Z)-4,4,4-trifluorobut-1-enyl]phenyl]-methylsulfanylmethylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[3-amino-4-methoxy-2-[(Z)-4,4,4-trifluorobut-1-enyl]phenyl]-methylsulfanylmethylidene]amino]acetate
PubChem CID143744518
Molecular FormulaC17H21F3N2O3S
Molecular Weight390.43 g/mol
Exact Mass390.12
IUPAC Nameethyl 2-[[[3-amino-4-methoxy-2-[(Z)-4,4,4-trifluorobut-1-enyl]phenyl]-methylsulfanylmethylidene]amino]acetate
SMILESCCOC(=O)C/N=C(\SC)c1ccc(OC)c(N)c1/C=C\CC(F)(F)F
InChIInChI=1S/C17H21F3N2O3S/c1-4-25-14(23)10-22-16(26-3)12-7-8-13(24-2)15(21)11(12)6-5-9-17(18,19)20/h5-8H,4,9-10,21H2,1-3H3/b6-5-,22-16-
InChIKeyIDXNFJYVSSSBRZ-PEGZWWJOSA-N
XLogP3.92
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[3-amino-4-methoxy-2-[(Z)-4,4,4-trifluorobut-1-enyl]phenyl]-methylsulfanylmethylidene]amino]acetate?
The IUPAC name of ethyl 2-[[[3-amino-4-methoxy-2-[(Z)-4,4,4-trifluorobut-1-enyl]phenyl]-methylsulfanylmethylidene]amino]acetate (CID 143744518) is ethyl 2-[[[3-amino-4-methoxy-2-[(Z)-4,4,4-trifluorobut-1-enyl]phenyl]-methylsulfanylmethylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[[3-amino-4-methoxy-2-[(Z)-4,4,4-trifluorobut-1-enyl]phenyl]-methylsulfanylmethylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[[3-amino-4-methoxy-2-[(Z)-4,4,4-trifluorobut-1-enyl]phenyl]-methylsulfanylmethylidene]amino]acetate is CCOC(=O)C/N=C(\SC)c1ccc(OC)c(N)c1/C=C\CC(F)(F)F.
What is the InChIKey of ethyl 2-[[[3-amino-4-methoxy-2-[(Z)-4,4,4-trifluorobut-1-enyl]phenyl]-methylsulfanylmethylidene]amino]acetate?
The InChIKey is IDXNFJYVSSSBRZ-PEGZWWJOSA-N. The full InChI is InChI=1S/C17H21F3N2O3S/c1-4-25-14(23)10-22-16(26-3)12-7-8-13(24-2)15(21)11(12)6-5-9-17(18,19)20/h5-8H,4,9-10,21H2,1-3H3/b6-5-,22-16-.
What are the key properties of ethyl 2-[[[3-amino-4-methoxy-2-[(Z)-4,4,4-trifluorobut-1-enyl]phenyl]-methylsulfanylmethylidene]amino]acetate?
ethyl 2-[[[3-amino-4-methoxy-2-[(Z)-4,4,4-trifluorobut-1-enyl]phenyl]-methylsulfanylmethylidene]amino]acetate has a molecular weight of 390.43 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[3-amino-4-methoxy-2-[(Z)-4,4,4-trifluorobut-1-enyl]phenyl]-methylsulfanylmethylidene]amino]acetate is sourced from PubChem (CID 143744518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).