N-(1,1-dioxothiolan-3-yl)-6-fluoro-1-methyl-4-oxocinnoline-3-carboxamide

C14H14FN3O4S — CID 75769165

IUPACN-(1,1-dioxothiolan-3-yl)-6-fluoro-1-methyl-4-oxocinnoline-3-carboxamide
SMILESCn1nc(C(=O)NC2CCS(=O)(=O)C2)c(=O)c2cc(F)ccc21
InChIInChI=1S/C14H14FN3O4S/c1-18-11-3-2-8(15)6-10(11)13(19)12(17-18)14(20)16-9-4-5-23(21,22)7-9/h2-3,6,9H,4-5,7H2,1H3,(H,16,20)
InChIKeyGCNWEHSMKGCXOF-UHFFFAOYSA-N
MW339.35 g/mol
LogP-0.01
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-6-fluoro-1-methyl-4-oxocinnoline-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-6-fluoro-1-methyl-4-oxocinnoline-3-carboxamide (PubChem CID 75769165) has the molecular formula C14H14FN3O4S and a molecular weight of 339.35 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-6-fluoro-1-methyl-4-oxocinnoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-6-fluoro-1-methyl-4-oxocinnoline-3-carboxamide
PubChem CID75769165
Molecular FormulaC14H14FN3O4S
Molecular Weight339.35 g/mol
Exact Mass339.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-6-fluoro-1-methyl-4-oxocinnoline-3-carboxamide
SMILESCn1nc(C(=O)NC2CCS(=O)(=O)C2)c(=O)c2cc(F)ccc21
InChIInChI=1S/C14H14FN3O4S/c1-18-11-3-2-8(15)6-10(11)13(19)12(17-18)14(20)16-9-4-5-23(21,22)7-9/h2-3,6,9H,4-5,7H2,1H3,(H,16,20)
InChIKeyGCNWEHSMKGCXOF-UHFFFAOYSA-N
XLogP-0.01
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-5-fluoro-3-methylpyridine-2-carboxamide
CID 146074745
N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 39854597
N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 39854596
N-(1,1-dioxothiolan-3-yl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 17409229
N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-(tetrazol-1-yl)benzamide
CID 42534528
N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 96556888
N-(1,1-dioxothiolan-3-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766510
N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide
CID 96547544
N-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indole-2-carboxamide
CID 110852734
N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide
CID 110691263
N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 94550055
6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 109159404

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-fluoro-1-methyl-4-oxocinnoline-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-fluoro-1-methyl-4-oxocinnoline-3-carboxamide (CID 75769165) is N-(1,1-dioxothiolan-3-yl)-6-fluoro-1-methyl-4-oxocinnoline-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-6-fluoro-1-methyl-4-oxocinnoline-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-6-fluoro-1-methyl-4-oxocinnoline-3-carboxamide is Cn1nc(C(=O)NC2CCS(=O)(=O)C2)c(=O)c2cc(F)ccc21.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-6-fluoro-1-methyl-4-oxocinnoline-3-carboxamide?
The InChIKey is GCNWEHSMKGCXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O4S/c1-18-11-3-2-8(15)6-10(11)13(19)12(17-18)14(20)16-9-4-5-23(21,22)7-9/h2-3,6,9H,4-5,7H2,1H3,(H,16,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-6-fluoro-1-methyl-4-oxocinnoline-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-6-fluoro-1-methyl-4-oxocinnoline-3-carboxamide has a molecular weight of 339.35 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-6-fluoro-1-methyl-4-oxocinnoline-3-carboxamide is sourced from PubChem (CID 75769165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).