N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide

C18H20BrNO5S — CID 42278613

IUPACN-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H20BrNO5S/c1-24-15-4-2-13(3-5-15)10-18(21)20(11-16-6-7-17(19)25-16)14-8-9-26(22,23)12-14/h2-7,14H,8-12H2,1H3/t14-/m0/s1
InChIKeyWHHZHMOVJRNCTP-AWEZNQCLSA-N
MW442.33 g/mol
LogP2.81
Rot. Bonds6

About N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide

N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide (PubChem CID 42278613) has the molecular formula C18H20BrNO5S and a molecular weight of 442.33 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
PubChem CID42278613
Molecular FormulaC18H20BrNO5S
Molecular Weight442.33 g/mol
Exact Mass441.02
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H20BrNO5S/c1-24-15-4-2-13(3-5-15)10-18(21)20(11-16-6-7-17(19)25-16)14-8-9-26(22,23)12-14/h2-7,14H,8-12H2,1H3/t14-/m0/s1
InChIKeyWHHZHMOVJRNCTP-AWEZNQCLSA-N
XLogP2.81
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
CID 42278598
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-phenoxyacetamide
CID 42278605
methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate
CID 39884758
N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide
CID 40986019
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 40607572
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenoxy)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide
CID 19244212
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 40643273
N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 42278413
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-diphenylacetamide
CID 42278660
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 55313924

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide (CID 42278613) is N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is WHHZHMOVJRNCTP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20BrNO5S/c1-24-15-4-2-13(3-5-15)10-18(21)20(11-16-6-7-17(19)25-16)14-8-9-26(22,23)12-14/h2-7,14H,8-12H2,1H3/t14-/m0/s1.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide?
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 442.33 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 42278613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).