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

C21H17FN2O4S — CID 146319971

IUPACN-[4-fluoro-3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc(F)c(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1
InChIInChI=1S/C21H17FN2O4S/c1-2-3-18(26)23-13-4-5-16(22)14(10-13)15-12-29-21-17(25)11-19(28-20(15)21)24-6-8-27-9-7-24/h4-5,10-12H,6-9H2,1H3,(H,23,26)
InChIKeyFTDMHMZORJTPCY-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.46
Rot. Bonds3

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

N-[4-fluoro-3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]but-2-ynamide (PubChem CID 146319971) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is N-[4-fluoro-3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]but-2-ynamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]but-2-ynamide
PubChem CID146319971
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC NameN-[4-fluoro-3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc(F)c(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1
InChIInChI=1S/C21H17FN2O4S/c1-2-3-18(26)23-13-4-5-16(22)14(10-13)15-12-29-21-17(25)11-19(28-20(15)21)24-6-8-27-9-7-24/h4-5,10-12H,6-9H2,1H3,(H,23,26)
InChIKeyFTDMHMZORJTPCY-UHFFFAOYSA-N
XLogP3.46
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-fluoro-3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]but-2-ynamide with MolForge

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Related Compounds

3-(4-but-2-ynoyl-1-methyl-2,3-dihydroquinoxalin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
CID 146319968
2-chloro-2-fluoro-N-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]acetamide
CID 146320046
ethane;5-morpholin-4-yl-3-phenylthieno[3,2-b]pyran-7-one
CID 143839150
3-(1-but-2-ynoylindazol-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
CID 146320030
N-hydroxy-4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzamide
CID 118547301
ethane;5-morpholin-4-yl-3-(3-propanoylphenyl)thieno[3,2-b]pyran-7-one
CID 142505751
5-morpholin-4-yl-3-(1H-pyrazol-5-yl)thieno[3,2-b]pyran-7-one
CID 118547303
3-(4-ethenylsulfanyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
CID 153397315
3-methyl-N-[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]butanamide
CID 158638225
ethane;5-morpholin-4-yl-3-propan-2-ylthieno[3,2-b]pyran-7-one
CID 142505811
N-hydroxy-N-[4-methoxy-3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide
CID 146310484
3-[3-(ethenylsulfanylamino)phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
CID 153397307

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]but-2-ynamide?
The IUPAC name of N-[4-fluoro-3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]but-2-ynamide (CID 146319971) is N-[4-fluoro-3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]but-2-ynamide.
What is the SMILES notation for N-[4-fluoro-3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]but-2-ynamide?
The canonical SMILES for N-[4-fluoro-3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]but-2-ynamide is CC#CC(=O)Nc1ccc(F)c(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1.
What is the InChIKey of N-[4-fluoro-3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]but-2-ynamide?
The InChIKey is FTDMHMZORJTPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-2-3-18(26)23-13-4-5-16(22)14(10-13)15-12-29-21-17(25)11-19(28-20(15)21)24-6-8-27-9-7-24/h4-5,10-12H,6-9H2,1H3,(H,23,26).
What are the key properties of N-[4-fluoro-3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]but-2-ynamide?
N-[4-fluoro-3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]but-2-ynamide has a molecular weight of 412.44 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]but-2-ynamide is sourced from PubChem (CID 146319971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).