2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide

C10H12BrNO4S — CID 106853081

IUPAC2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide
SMILESCC1(NC(=O)c2ccoc2Br)CCS(=O)(=O)C1
InChIInChI=1S/C10H12BrNO4S/c1-10(3-5-17(14,15)6-10)12-9(13)7-2-4-16-8(7)11/h2,4H,3,5-6H2,1H3,(H,12,13)
InChIKeyCCQJELDWFLNYCT-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.35
Rot. Bonds2

About 2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide

2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide (PubChem CID 106853081) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is 2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide
PubChem CID106853081
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Name2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide
SMILESCC1(NC(=O)c2ccoc2Br)CCS(=O)(=O)C1
InChIInChI=1S/C10H12BrNO4S/c1-10(3-5-17(14,15)6-10)12-9(13)7-2-4-16-8(7)11/h2,4H,3,5-6H2,1H3,(H,12,13)
InChIKeyCCQJELDWFLNYCT-UHFFFAOYSA-N
XLogP1.35
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]furan-3-carboxamide
CID 30583271
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
2,6-dibromo-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-4-carboxamide
CID 140870093
2-hydroxy-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716599
4-bromo-2-methoxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 78987530
5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 51183630
2-hydroxy-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716580
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide
CID 30415077
3-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60718307
2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 47114810
1-[(2-bromofuran-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106850899

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide?
The IUPAC name of 2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide (CID 106853081) is 2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide.
What is the SMILES notation for 2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide?
The canonical SMILES for 2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide is CC1(NC(=O)c2ccoc2Br)CCS(=O)(=O)C1.
What is the InChIKey of 2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide?
The InChIKey is CCQJELDWFLNYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-10(3-5-17(14,15)6-10)12-9(13)7-2-4-16-8(7)11/h2,4H,3,5-6H2,1H3,(H,12,13).
What are the key properties of 2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide?
2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide has a molecular weight of 322.18 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-3-carboxamide is sourced from PubChem (CID 106853081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).