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

C13H18BrNO4S — CID 18573628

IUPAC5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
SMILESCCCCN(C(=O)c1ccc(Br)o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18BrNO4S/c1-2-3-7-15(10-6-8-20(17,18)9-10)13(16)11-4-5-12(14)19-11/h4-5,10H,2-3,6-9H2,1H3
InChIKeyWZIDKBOMCKJBMR-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.47
Rot. Bonds5

About 5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide

5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide (PubChem CID 18573628) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
PubChem CID18573628
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
SMILESCCCCN(C(=O)c1ccc(Br)o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18BrNO4S/c1-2-3-7-15(10-6-8-20(17,18)9-10)13(16)11-4-5-12(14)19-11/h4-5,10H,2-3,6-9H2,1H3
InChIKeyWZIDKBOMCKJBMR-UHFFFAOYSA-N
XLogP2.47
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide?
The IUPAC name of 5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide (CID 18573628) is 5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide is CCCCN(C(=O)c1ccc(Br)o1)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide?
The InChIKey is WZIDKBOMCKJBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-2-3-7-15(10-6-8-20(17,18)9-10)13(16)11-4-5-12(14)19-11/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide?
5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide has a molecular weight of 364.26 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide is sourced from PubChem (CID 18573628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).