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

C18H18FNO4S — CID 18948916

IUPACN-(2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide
SMILESCC(=O)c1cc2c(s1)C(NC(=O)c1ccc(F)cc1)C(O)C(C)(C)O2
InChIInChI=1S/C18H18FNO4S/c1-9(21)13-8-12-15(25-13)14(16(22)18(2,3)24-12)20-17(23)10-4-6-11(19)7-5-10/h4-8,14,16,22H,1-3H3,(H,20,23)
InChIKeyWUSKBUXCDVMDOU-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.09
Rot. Bonds3

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

N-(2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide (PubChem CID 18948916) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is N-(2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide
PubChem CID18948916
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC NameN-(2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide
SMILESCC(=O)c1cc2c(s1)C(NC(=O)c1ccc(F)cc1)C(O)C(C)(C)O2
InChIInChI=1S/C18H18FNO4S/c1-9(21)13-8-12-15(25-13)14(16(22)18(2,3)24-12)20-17(23)10-4-6-11(19)7-5-10/h4-8,14,16,22H,1-3H3,(H,20,23)
InChIKeyWUSKBUXCDVMDOU-UHFFFAOYSA-N
XLogP3.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[(6R,7R)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-nitrobenzamide
CID 54425813
N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
CID 54520683
4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 70105106
3,4-difluoro-N-[(6R,7R)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]benzamide
CID 54106004
4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide
CID 54226474
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-2,2-dimethyl-3,4-dihydropyrano[3,2-c]pyridin-4-yl)benzamide
CID 70106179
N-(2-acetyl-6-hydroxy-5,5-dimethyl-1-oxo-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide
CID 67838214
4-cyano-N-(6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)benzamide
CID 14986525
[(3S,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197383
N-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide
CID 70171989
[(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate
CID 118197947

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide?
The IUPAC name of N-(2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide (CID 18948916) is N-(2-acetyl-6-hydroxy-5,5-dimethyl-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-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide?
The canonical SMILES for N-(2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide is CC(=O)c1cc2c(s1)C(NC(=O)c1ccc(F)cc1)C(O)C(C)(C)O2.
What is the InChIKey of N-(2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide?
The InChIKey is WUSKBUXCDVMDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-9(21)13-8-12-15(25-13)14(16(22)18(2,3)24-12)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-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide?
N-(2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide has a molecular weight of 363.41 g/mol, XLogP of 3.09, 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-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide is sourced from PubChem (CID 18948916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).