(E)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxypropylamino)prop-2-enamide

C15H17ClFN3O2S — CID 20849747

IUPAC(E)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxypropylamino)prop-2-enamide
SMILESCOCCCN/C(SCc1c(F)cccc1Cl)=C(/C#N)C(N)=O
InChIInChI=1S/C15H17ClFN3O2S/c1-22-7-3-6-20-15(10(8-18)14(19)21)23-9-11-12(16)4-2-5-13(11)17/h2,4-5,20H,3,6-7,9H2,1H3,(H2,19,21)/b15-10+
InChIKeyAEMHVFCNVZRFNK-XNTDXEJSSA-N
MW357.84 g/mol
LogP2.56
Rot. Bonds9

About (E)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxypropylamino)prop-2-enamide

(E)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxypropylamino)prop-2-enamide (PubChem CID 20849747) has the molecular formula C15H17ClFN3O2S and a molecular weight of 357.84 g/mol. Its IUPAC name is (E)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxypropylamino)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxypropylamino)prop-2-enamide
PubChem CID20849747
Molecular FormulaC15H17ClFN3O2S
Molecular Weight357.84 g/mol
Exact Mass357.07
IUPAC Name(E)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxypropylamino)prop-2-enamide
SMILESCOCCCN/C(SCc1c(F)cccc1Cl)=C(/C#N)C(N)=O
InChIInChI=1S/C15H17ClFN3O2S/c1-22-7-3-6-20-15(10(8-18)14(19)21)23-9-11-12(16)4-2-5-13(11)17/h2,4-5,20H,3,6-7,9H2,1H3,(H2,19,21)/b15-10+
InChIKeyAEMHVFCNVZRFNK-XNTDXEJSSA-N
XLogP2.56
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxypropylamino)prop-2-enamide?
The IUPAC name of (E)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxypropylamino)prop-2-enamide (CID 20849747) is (E)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxypropylamino)prop-2-enamide.
What is the SMILES notation for (E)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxypropylamino)prop-2-enamide?
The canonical SMILES for (E)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxypropylamino)prop-2-enamide is COCCCN/C(SCc1c(F)cccc1Cl)=C(/C#N)C(N)=O.
What is the InChIKey of (E)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxypropylamino)prop-2-enamide?
The InChIKey is AEMHVFCNVZRFNK-XNTDXEJSSA-N. The full InChI is InChI=1S/C15H17ClFN3O2S/c1-22-7-3-6-20-15(10(8-18)14(19)21)23-9-11-12(16)4-2-5-13(11)17/h2,4-5,20H,3,6-7,9H2,1H3,(H2,19,21)/b15-10+.
What are the key properties of (E)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxypropylamino)prop-2-enamide?
(E)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxypropylamino)prop-2-enamide has a molecular weight of 357.84 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxypropylamino)prop-2-enamide is sourced from PubChem (CID 20849747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).