N-(2-acetyl-6-hydroxy-5,5-dimethyl-1-oxo-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide

C18H18FNO5S — CID 67838214

IUPACN-(2-acetyl-6-hydroxy-5,5-dimethyl-1-oxo-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide
SMILESCC(=O)C1=CC2=C(C(NC(=O)c3ccc(F)cc3)C(O)C(C)(C)O2)S1=O
InChIInChI=1S/C18H18FNO5S/c1-9(21)13-8-12-15(26(13)24)14(16(22)18(2,3)25-12)20-17(23)10-4-6-11(19)7-5-10/h4-8,14,16,22H,1-3H3,(H,20,23)
InChIKeyIQPHNDPUPHBTLS-UHFFFAOYSA-N
MW379.41 g/mol
LogP1.54
Rot. Bonds3

About N-(2-acetyl-6-hydroxy-5,5-dimethyl-1-oxo-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide

N-(2-acetyl-6-hydroxy-5,5-dimethyl-1-oxo-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide (PubChem CID 67838214) has the molecular formula C18H18FNO5S and a molecular weight of 379.41 g/mol. Its IUPAC name is N-(2-acetyl-6-hydroxy-5,5-dimethyl-1-oxo-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(2-acetyl-6-hydroxy-5,5-dimethyl-1-oxo-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide
PubChem CID67838214
Molecular FormulaC18H18FNO5S
Molecular Weight379.41 g/mol
Exact Mass379.09
IUPAC NameN-(2-acetyl-6-hydroxy-5,5-dimethyl-1-oxo-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide
SMILESCC(=O)C1=CC2=C(C(NC(=O)c3ccc(F)cc3)C(O)C(C)(C)O2)S1=O
InChIInChI=1S/C18H18FNO5S/c1-9(21)13-8-12-15(26(13)24)14(16(22)18(2,3)25-12)20-17(23)10-4-6-11(19)7-5-10/h4-8,14,16,22H,1-3H3,(H,20,23)
InChIKeyIQPHNDPUPHBTLS-UHFFFAOYSA-N
XLogP1.54
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2-acetyl-6-hydroxy-5,5-dimethyl-1-oxo-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide with MolForge

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Related Compounds

N-(2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide
CID 18948916
4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-c]pyridin-4-yl)benzamide
CID 70106179
4-fluoro-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-c]pyridin-4-yl]benzamide
CID 70106182
4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 70105106
N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
CID 54520683
4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide
CID 54226474
[(3S,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197383
[(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate
CID 118197947
N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide
CID 67557547
N-[2-(ethylamino)-3-methylidenecyclopropyl]-4-fluorobenzamide
CID 90267965
4-fluoro-N-(1-oxothian-4-yl)benzamide
CID 115886679
4-fluoro-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 892493

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-6-hydroxy-5,5-dimethyl-1-oxo-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide?
The IUPAC name of N-(2-acetyl-6-hydroxy-5,5-dimethyl-1-oxo-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide (CID 67838214) is N-(2-acetyl-6-hydroxy-5,5-dimethyl-1-oxo-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide.
What is the SMILES notation for N-(2-acetyl-6-hydroxy-5,5-dimethyl-1-oxo-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide?
The canonical SMILES for N-(2-acetyl-6-hydroxy-5,5-dimethyl-1-oxo-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide is CC(=O)C1=CC2=C(C(NC(=O)c3ccc(F)cc3)C(O)C(C)(C)O2)S1=O.
What is the InChIKey of N-(2-acetyl-6-hydroxy-5,5-dimethyl-1-oxo-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide?
The InChIKey is IQPHNDPUPHBTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5S/c1-9(21)13-8-12-15(26(13)24)14(16(22)18(2,3)25-12)20-17(23)10-4-6-11(19)7-5-10/h4-8,14,16,22H,1-3H3,(H,20,23).
What are the key properties of N-(2-acetyl-6-hydroxy-5,5-dimethyl-1-oxo-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide?
N-(2-acetyl-6-hydroxy-5,5-dimethyl-1-oxo-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide has a molecular weight of 379.41 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-6-hydroxy-5,5-dimethyl-1-oxo-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide is sourced from PubChem (CID 67838214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).