N-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide

C20H21BrN2O5S — CID 43055092

IUPACN-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(-c2ccc(Br)cc2)o1)C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C20H21BrN2O5S/c21-15-3-1-13(2-4-15)18-6-5-17(28-18)10-22-20(25)14-9-19(24)23(11-14)16-7-8-29(26,27)12-16/h1-6,14,16H,7-12H2,(H,22,25)
InChIKeyCYARWPYWCNRKOJ-UHFFFAOYSA-N
MW481.37 g/mol
LogP2.36
Rot. Bonds5

About N-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide

N-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 43055092) has the molecular formula C20H21BrN2O5S and a molecular weight of 481.37 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID43055092
Molecular FormulaC20H21BrN2O5S
Molecular Weight481.37 g/mol
Exact Mass480.04
IUPAC NameN-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(-c2ccc(Br)cc2)o1)C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C20H21BrN2O5S/c21-15-3-1-13(2-4-15)18-6-5-17(28-18)10-22-20(25)14-9-19(24)23(11-14)16-7-8-29(26,27)12-16/h1-6,14,16H,7-12H2,(H,22,25)
InChIKeyCYARWPYWCNRKOJ-UHFFFAOYSA-N
XLogP2.36
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184750
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184749
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 51939784
1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 43060109
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 35439776
N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184770
1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140285
(3R)-N-(2-cyclopentylethyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 94022696
(3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 51949055
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methylcyclopropane-1-carboxamide
CID 24588410
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113184801
N-[[5-(4-bromophenyl)furan-2-yl]methyl]oxolane-2-carboxamide
CID 24646075

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide (CID 43055092) is N-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide is O=C(NCc1ccc(-c2ccc(Br)cc2)o1)C1CC(=O)N(C2CCS(=O)(=O)C2)C1.
What is the InChIKey of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CYARWPYWCNRKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5S/c21-15-3-1-13(2-4-15)18-6-5-17(28-18)10-22-20(25)14-9-19(24)23(11-14)16-7-8-29(26,27)12-16/h1-6,14,16H,7-12H2,(H,22,25).
What are the key properties of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 481.37 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 43055092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).