N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-3-methylbenzamide

C12H12FNO3S — CID 81480398

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-3-methylbenzamide
SMILESCc1cccc(C(=O)NC2C=CS(=O)(=O)C2)c1F
InChIInChI=1S/C12H12FNO3S/c1-8-3-2-4-10(11(8)13)12(15)14-9-5-6-18(16,17)7-9/h2-6,9H,7H2,1H3,(H,14,15)
InChIKeyZRGVISMUHQXZFO-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.17
Rot. Bonds2

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-3-methylbenzamide

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-3-methylbenzamide (PubChem CID 81480398) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-3-methylbenzamide
PubChem CID81480398
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-3-methylbenzamide
SMILESCc1cccc(C(=O)NC2C=CS(=O)(=O)C2)c1F
InChIInChI=1S/C12H12FNO3S/c1-8-3-2-4-10(11(8)13)12(15)14-9-5-6-18(16,17)7-9/h2-6,9H,7H2,1H3,(H,14,15)
InChIKeyZRGVISMUHQXZFO-UHFFFAOYSA-N
XLogP1.17
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide
CID 60704739
N-cyclobutyl-2-fluoro-3-methylbenzamide
CID 80712137
N-(azetidin-3-yl)-2-fluoro-3-methylbenzamide
CID 81477193
N-cycloheptyl-2-fluoro-3-methylbenzamide
CID 80719060
2-fluoro-3-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide
CID 80711420
2-fluoro-3-methyl-N-piperidin-4-ylbenzamide
CID 81459818
2-fluoro-3-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
CID 80710472
5-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-methylpyrazole-4-carboxamide
CID 115330965
2-[cyclohexyl(methyl)amino]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]pyridine-3-carboxamide
CID 95562921
N-cyclohex-3-en-1-yl-2-fluoro-3-methylbenzamide
CID 80712236
N-[4-(ethylamino)cyclohexyl]-2-fluoro-3-methylbenzamide
CID 81481989
2-fluoro-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 80710862

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-3-methylbenzamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-3-methylbenzamide (CID 81480398) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-3-methylbenzamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-3-methylbenzamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-3-methylbenzamide is Cc1cccc(C(=O)NC2C=CS(=O)(=O)C2)c1F.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-3-methylbenzamide?
The InChIKey is ZRGVISMUHQXZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3S/c1-8-3-2-4-10(11(8)13)12(15)14-9-5-6-18(16,17)7-9/h2-6,9H,7H2,1H3,(H,14,15).
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-3-methylbenzamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-3-methylbenzamide has a molecular weight of 269.30 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluoro-3-methylbenzamide is sourced from PubChem (CID 81480398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).