N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide

C13H15NO4S — CID 45106361

IUPACN-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCOc1ccc(NC(=O)C2=CSCCO2)cc1OC
InChIInChI=1S/C13H15NO4S/c1-16-10-4-3-9(7-11(10)17-2)14-13(15)12-8-19-6-5-18-12/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChIKeyXOXQDSKMVKUNLG-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.25
Rot. Bonds4

About N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 45106361) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID45106361
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC NameN-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCOc1ccc(NC(=O)C2=CSCCO2)cc1OC
InChIInChI=1S/C13H15NO4S/c1-16-10-4-3-9(7-11(10)17-2)14-13(15)12-8-19-6-5-18-12/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChIKeyXOXQDSKMVKUNLG-UHFFFAOYSA-N
XLogP2.25
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 841491
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
N-(4-amino-3-methoxyphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 61240817
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 18226804
N-(4-methoxy-3-sulfamoylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 60631239
(3,4-dimethoxyphenyl)urea
CID 21197430
1-N-(3,4-dimethoxyphenyl)-4-N-hydroxybenzene-1,4-dicarboxamide
CID 126493303
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
N-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 90537178
N-(3,4-dimethoxyphenyl)-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 110392915
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(3,4-dimethoxyphenyl)urea
CID 110866492
N-(3,4-dimethoxyphenyl)-2-hydroxybenzamide
CID 18105958

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 45106361) is N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide is COc1ccc(NC(=O)C2=CSCCO2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is XOXQDSKMVKUNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-16-10-4-3-9(7-11(10)17-2)14-13(15)12-8-19-6-5-18-12/h3-4,7-8H,5-6H2,1-2H3,(H,14,15).
What are the key properties of N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 281.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 45106361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).