N-(5-bromo-3-methyl-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide

C11H13BrN2O3S — CID 75430216

IUPACN-(5-bromo-3-methyl-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide
SMILESCc1cc(Br)cnc1NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13BrN2O3S/c1-7-4-9(12)5-13-10(7)14-11(15)8-2-3-18(16,17)6-8/h4-5,8H,2-3,6H2,1H3,(H,13,14,15)
InChIKeyMXGGDZHWKBYOFX-UHFFFAOYSA-N
MW333.21 g/mol
LogP1.53
Rot. Bonds2

About N-(5-bromo-3-methyl-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide

N-(5-bromo-3-methyl-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 75430216) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is N-(5-bromo-3-methyl-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-3-methyl-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide
PubChem CID75430216
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC NameN-(5-bromo-3-methyl-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide
SMILESCc1cc(Br)cnc1NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13BrN2O3S/c1-7-4-9(12)5-13-10(7)14-11(15)8-2-3-18(16,17)6-8/h4-5,8H,2-3,6H2,1H3,(H,13,14,15)
InChIKeyMXGGDZHWKBYOFX-UHFFFAOYSA-N
XLogP1.53
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromo-3-methyl-2-pyridinyl)-3,3-difluorocyclopentane-1-carboxamide
CID 114098798
N-(5-bromo-3-methyl-2-pyridinyl)-5-methyloxolane-3-carboxamide
CID 114825721
N-(5-bromo-3-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 81489355
N-(4-bromo-3-hydroxy-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide
CID 167875557
N-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110863036
(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 8871781
N-(5-bromo-3-methyl-2-pyridinyl)-3-methylpiperidine-2-carboxamide
CID 107068531
5-[(5-bromo-3-methyl-2-pyridinyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427452
N-(5-bromo-3-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 75430218
N-(2-chloro-4-methyl-3-pyridinyl)-1,1-dioxothiolane-3-carboxamide
CID 103696096
(3R)-N-(3-fluoro-4-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 9081263
N-(2-amino-4-bromophenyl)-1,1-dioxothiolane-3-carboxamide
CID 64913377

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-3-methyl-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(5-bromo-3-methyl-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide (CID 75430216) is N-(5-bromo-3-methyl-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(5-bromo-3-methyl-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(5-bromo-3-methyl-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide is Cc1cc(Br)cnc1NC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(5-bromo-3-methyl-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is MXGGDZHWKBYOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c1-7-4-9(12)5-13-10(7)14-11(15)8-2-3-18(16,17)6-8/h4-5,8H,2-3,6H2,1H3,(H,13,14,15).
What are the key properties of N-(5-bromo-3-methyl-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide?
N-(5-bromo-3-methyl-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 333.21 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-methyl-2-pyridinyl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 75430216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).