N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide

C19H22BrNO7S — CID 40986019

IUPACN-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C19H22BrNO7S/c1-25-15-8-12(9-16(26-2)18(15)27-3)19(22)21(10-14-4-5-17(20)28-14)13-6-7-29(23,24)11-13/h4-5,8-9,13H,6-7,10-11H2,1-3H3/t13-/m1/s1
InChIKeyFXDKFYUWZIOQHS-CYBMUJFWSA-N
MW488.36 g/mol
LogP2.90
Rot. Bonds7

About N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide

N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide (PubChem CID 40986019) has the molecular formula C19H22BrNO7S and a molecular weight of 488.36 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide
PubChem CID40986019
Molecular FormulaC19H22BrNO7S
Molecular Weight488.36 g/mol
Exact Mass487.03
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C19H22BrNO7S/c1-25-15-8-12(9-16(26-2)18(15)27-3)19(22)21(10-14-4-5-17(20)28-14)13-6-7-29(23,24)11-13/h4-5,8-9,13H,6-7,10-11H2,1-3H3/t13-/m1/s1
InChIKeyFXDKFYUWZIOQHS-CYBMUJFWSA-N
XLogP2.90
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide with MolForge

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3,4,5-trimethoxybenzamide
CID 98146821
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]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 26819632
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 40871148
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 27309141
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide
CID 42278603
N-[(5-bromofuran-2-yl)methyl]-2-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 42278531
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
CID 42278613
N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 40965406
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 27315976
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide
CID 42278605
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide
CID 40643700

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide (CID 40986019) is N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is FXDKFYUWZIOQHS-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22BrNO7S/c1-25-15-8-12(9-16(26-2)18(15)27-3)19(22)21(10-14-4-5-17(20)28-14)13-6-7-29(23,24)11-13/h4-5,8-9,13H,6-7,10-11H2,1-3H3/t13-/m1/s1.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide?
N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 488.36 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 40986019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).