N-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide

C11H13BrN2O3S — CID 60712565

IUPACN-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)Nc1ccc(Br)cn1
InChIInChI=1S/C11H13BrN2O3S/c12-9-1-2-10(13-6-9)14-11(15)5-8-3-4-18(16,17)7-8/h1-2,6,8H,3-5,7H2,(H,13,14,15)
InChIKeyQDPKABHBSAWECX-UHFFFAOYSA-N
MW333.21 g/mol
LogP1.61
Rot. Bonds3

About N-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide

N-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 60712565) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID60712565
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC NameN-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)Nc1ccc(Br)cn1
InChIInChI=1S/C11H13BrN2O3S/c12-9-1-2-10(13-6-9)14-11(15)5-8-3-4-18(16,17)7-8/h1-2,6,8H,3-5,7H2,(H,13,14,15)
InChIKeyQDPKABHBSAWECX-UHFFFAOYSA-N
XLogP1.61
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromo-2-pyridinyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 47131087
N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 43806574
N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 16590105
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
N-(4-bromophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide
CID 61058649
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 7454382
4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099
N-[2-(cyclopentanecarbonyl)phenyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 95981194
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 9207165
2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17463040
2-(1,1-dioxothiolan-3-yl)-N-(6-piperidin-1-yl-3-pyridinyl)acetamide
CID 71943578
N-(5-bromo-2-pyridinyl)-3-(1-methylpiperidin-4-yl)propanamide
CID 115274071

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide (CID 60712565) is N-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide is O=C(CC1CCS(=O)(=O)C1)Nc1ccc(Br)cn1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is QDPKABHBSAWECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c12-9-1-2-10(13-6-9)14-11(15)5-8-3-4-18(16,17)7-8/h1-2,6,8H,3-5,7H2,(H,13,14,15).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
N-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 333.21 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 60712565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).