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

C19H23NO7S — CID 40643700

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide
SMILESCOc1cc(CN(C(=O)c2ccco2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C19H23NO7S/c1-24-16-9-13(10-17(25-2)18(16)26-3)11-20(14-6-8-28(22,23)12-14)19(21)15-5-4-7-27-15/h4-5,7,9-10,14H,6,8,11-12H2,1-3H3/t14-/m1/s1
InChIKeyBIYVKAKZPKOKCP-CQSZACIVSA-N
MW409.46 g/mol
LogP2.13
Rot. Bonds7

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

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide (PubChem CID 40643700) has the molecular formula C19H23NO7S and a molecular weight of 409.46 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide
PubChem CID40643700
Molecular FormulaC19H23NO7S
Molecular Weight409.46 g/mol
Exact Mass409.12
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide
SMILESCOc1cc(CN(C(=O)c2ccco2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C19H23NO7S/c1-24-16-9-13(10-17(25-2)18(16)26-3)11-20(14-6-8-28(22,23)12-14)19(21)15-5-4-7-27-15/h4-5,7,9-10,14H,6,8,11-12H2,1-3H3/t14-/m1/s1
InChIKeyBIYVKAKZPKOKCP-CQSZACIVSA-N
XLogP2.13
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 27315980
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 27315976
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 3794027
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 40871148
N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 40965406
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3,4,5-trimethoxybenzamide
CID 98146821
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]furan-2-carboxamide
CID 7378482
3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 35180918
N-(1,1-dioxothiolan-3-yl)-N-methylfuran-2-carboxamide
CID 2790131
N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide
CID 40986019
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
CID 7123350
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluorobenzamide
CID 7123351

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide (CID 40643700) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide is COc1cc(CN(C(=O)c2ccco2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide?
The InChIKey is BIYVKAKZPKOKCP-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23NO7S/c1-24-16-9-13(10-17(25-2)18(16)26-3)11-20(14-6-8-28(22,23)12-14)19(21)15-5-4-7-27-15/h4-5,7,9-10,14H,6,8,11-12H2,1-3H3/t14-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide has a molecular weight of 409.46 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide is sourced from PubChem (CID 40643700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).