3-(3-bromo-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide

C19H22BrNO5S — CID 42948241

IUPAC3-(3-bromo-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide
SMILESCOc1ccc(CCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1Br
InChIInChI=1S/C19H22BrNO5S/c1-25-18-6-4-14(11-17(18)20)5-7-19(22)21(12-16-3-2-9-26-16)15-8-10-27(23,24)13-15/h2-4,6,9,11,15H,5,7-8,10,12-13H2,1H3
InChIKeyLHYMGXATZADISK-UHFFFAOYSA-N
MW456.36 g/mol
LogP3.20
Rot. Bonds7

About 3-(3-bromo-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide

3-(3-bromo-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide (PubChem CID 42948241) has the molecular formula C19H22BrNO5S and a molecular weight of 456.36 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide
PubChem CID42948241
Molecular FormulaC19H22BrNO5S
Molecular Weight456.36 g/mol
Exact Mass455.04
IUPAC Name3-(3-bromo-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide
SMILESCOc1ccc(CCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1Br
InChIInChI=1S/C19H22BrNO5S/c1-25-18-6-4-14(11-17(18)20)5-7-19(22)21(12-16-3-2-9-26-16)15-8-10-27(23,24)13-15/h2-4,6,9,11,15H,5,7-8,10,12-13H2,1H3
InChIKeyLHYMGXATZADISK-UHFFFAOYSA-N
XLogP3.20
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 8501498
4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide
CID 2471363
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 3759925
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-ethoxyphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 40953097
N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 60669797
3-(3-bromo-4-methoxyphenyl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 31836568
2-(4-acetamidophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 51923302
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-(1H-indol-3-yl)propanamide
CID 17403927
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 102565822
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8501492
1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 8683027
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 7546676

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide (CID 42948241) is 3-(3-bromo-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide is COc1ccc(CCC(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide?
The InChIKey is LHYMGXATZADISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO5S/c1-25-18-6-4-14(11-17(18)20)5-7-19(22)21(12-16-3-2-9-26-16)15-8-10-27(23,24)13-15/h2-4,6,9,11,15H,5,7-8,10,12-13H2,1H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide?
3-(3-bromo-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide has a molecular weight of 456.36 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 42948241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).