N-(1,1-dioxothiolan-3-yl)cinnoline-3-carboxamide

C13H13N3O3S — CID 110705072

IUPACN-(1,1-dioxothiolan-3-yl)cinnoline-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc2ccccc2nn1
InChIInChI=1S/C13H13N3O3S/c17-13(14-10-5-6-20(18,19)8-10)12-7-9-3-1-2-4-11(9)15-16-12/h1-4,7,10H,5-6,8H2,(H,14,17)
InChIKeyZZEPJSSEOXJXFN-UHFFFAOYSA-N
MW291.33 g/mol
LogP0.55
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)cinnoline-3-carboxamide

N-(1,1-dioxothiolan-3-yl)cinnoline-3-carboxamide (PubChem CID 110705072) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)cinnoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)cinnoline-3-carboxamide
PubChem CID110705072
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)cinnoline-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc2ccccc2nn1
InChIInChI=1S/C13H13N3O3S/c17-13(14-10-5-6-20(18,19)8-10)12-7-9-3-1-2-4-11(9)15-16-12/h1-4,7,10H,5-6,8H2,(H,14,17)
InChIKeyZZEPJSSEOXJXFN-UHFFFAOYSA-N
XLogP0.55
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cycloheptylcinnoline-3-carboxamide
CID 110705102
N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide
CID 110852783
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-(1,1-dioxothiolan-3-yl)pyrazolo[1,5-a]pyridine-2-carboxamide
CID 46287275
N-(1,1-dioxothiolan-3-yl)benzo[f]quinoline-5-carboxamide
CID 71895819
N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110852773
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide
CID 109118948
6-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methylphenyl)pyridine-2,6-dicarboxamide
CID 109098727
N-(1,1-dioxothiolan-3-yl)-2,6-dihydroxybenzamide
CID 103749000
N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-1-methoxyisoquinoline-3-carboxamide
CID 52513145
2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259720

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)cinnoline-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)cinnoline-3-carboxamide (CID 110705072) is N-(1,1-dioxothiolan-3-yl)cinnoline-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)cinnoline-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)cinnoline-3-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1cc2ccccc2nn1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)cinnoline-3-carboxamide?
The InChIKey is ZZEPJSSEOXJXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c17-13(14-10-5-6-20(18,19)8-10)12-7-9-3-1-2-4-11(9)15-16-12/h1-4,7,10H,5-6,8H2,(H,14,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)cinnoline-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)cinnoline-3-carboxamide has a molecular weight of 291.33 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)cinnoline-3-carboxamide is sourced from PubChem (CID 110705072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).