N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide

C21H20BrNO4S — CID 42278598

IUPACN-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H20BrNO4S/c22-20-9-8-18(27-20)13-23(17-10-11-28(25,26)14-17)21(24)12-16-6-3-5-15-4-1-2-7-19(15)16/h1-9,17H,10-14H2/t17-/m1/s1
InChIKeyIHHULTKVLURWSH-QGZVFWFLSA-N
MW462.37 g/mol
LogP3.95
Rot. Bonds5

About N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide

N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide (PubChem CID 42278598) has the molecular formula C21H20BrNO4S and a molecular weight of 462.37 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
PubChem CID42278598
Molecular FormulaC21H20BrNO4S
Molecular Weight462.37 g/mol
Exact Mass461.03
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H20BrNO4S/c22-20-9-8-18(27-20)13-23(17-10-11-28(25,26)14-17)21(24)12-16-6-3-5-15-4-1-2-7-19(15)16/h1-9,17H,10-14H2/t17-/m1/s1
InChIKeyIHHULTKVLURWSH-QGZVFWFLSA-N
XLogP3.95
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
CID 42278613
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide
CID 42278605
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide
CID 42278603
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-diphenylacetamide
CID 42278660
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 35525248
N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 35127796
N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide
CID 139582763
N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-thiophen-2-ylcyclopropane-1-carboxamide
CID 139582979
4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide
CID 40851191
N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 42278413
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide
CID 40851276
N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide
CID 40986019

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide (CID 42278598) is N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide is O=C(Cc1cccc2ccccc12)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide?
The InChIKey is IHHULTKVLURWSH-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20BrNO4S/c22-20-9-8-18(27-20)13-23(17-10-11-28(25,26)14-17)21(24)12-16-6-3-5-15-4-1-2-7-19(15)16/h1-9,17H,10-14H2/t17-/m1/s1.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide?
N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide has a molecular weight of 462.37 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 42278598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).