2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide

C19H16ClFN2O4S — CID 146320046

IUPAC2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide
SMILESO=C(Nc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1)C(F)Cl
InChIInChI=1S/C19H16ClFN2O4S/c20-18(21)19(25)22-12-3-1-2-11(8-12)13-10-28-17-14(24)9-15(27-16(13)17)23-4-6-26-7-5-23/h1-3,8-10,18H,4-7H2,(H,22,25)
InChIKeyZNYDWMKNEMINNF-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.83
Rot. Bonds4

About 2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide

2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide (PubChem CID 146320046) has the molecular formula C19H16ClFN2O4S and a molecular weight of 422.87 g/mol. Its IUPAC name is 2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide
PubChem CID146320046
Molecular FormulaC19H16ClFN2O4S
Molecular Weight422.87 g/mol
Exact Mass422.05
IUPAC Name2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide
SMILESO=C(Nc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1)C(F)Cl
InChIInChI=1S/C19H16ClFN2O4S/c20-18(21)19(25)22-12-3-1-2-11(8-12)13-10-28-17-14(24)9-15(27-16(13)17)23-4-6-26-7-5-23/h1-3,8-10,18H,4-7H2,(H,22,25)
InChIKeyZNYDWMKNEMINNF-UHFFFAOYSA-N
XLogP3.83
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(ethenylsulfanylamino)phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
CID 153397307
ethane;5-morpholin-4-yl-3-phenylthieno[3,2-b]pyran-7-one
CID 143839150
ethane;5-morpholin-4-yl-3-(3-propanoylphenyl)thieno[3,2-b]pyran-7-one
CID 142505751
N-[3-(7-oxo-5-piperazin-1-ylthieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide
CID 146319976
N-hydroxy-4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzamide
CID 118547301
3-(3-aminophenyl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-thione;N-[3-(5-morpholin-4-yl-7-sulfanylidenethieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 158939312
tert-butyl 4-[3-[3-(methylamino)phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate
CID 153397314
N-[4-fluoro-3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]but-2-ynamide
CID 146319971
3-methyl-N-[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]butanamide
CID 158638225
7-cyclopentyl-2-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 135275912
5-morpholin-4-yl-3-[4-(5-oxohept-6-enyl)phenyl]thieno[3,2-b]pyran-7-one
CID 157029185
5-morpholin-4-yl-3-(1H-pyrazol-5-yl)thieno[3,2-b]pyran-7-one
CID 118547303

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide?
The IUPAC name of 2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide (CID 146320046) is 2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide?
The canonical SMILES for 2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide is O=C(Nc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1)C(F)Cl.
What is the InChIKey of 2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide?
The InChIKey is ZNYDWMKNEMINNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O4S/c20-18(21)19(25)22-12-3-1-2-11(8-12)13-10-28-17-14(24)9-15(27-16(13)17)23-4-6-26-7-5-23/h1-3,8-10,18H,4-7H2,(H,22,25).
What are the key properties of 2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide?
2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide has a molecular weight of 422.87 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide is sourced from PubChem (CID 146320046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).