5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C17H19NO4S — CID 51201405

IUPAC5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)N(C)Cc2sccc2C)cc2c1OCCO2
InChIInChI=1S/C17H19NO4S/c1-11-4-7-23-15(11)10-18(2)17(19)12-8-13(20-3)16-14(9-12)21-5-6-22-16/h4,7-9H,5-6,10H2,1-3H3
InChIKeyOORMQCYOOLWBTN-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.11
Rot. Bonds4

About 5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 51201405) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID51201405
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)N(C)Cc2sccc2C)cc2c1OCCO2
InChIInChI=1S/C17H19NO4S/c1-11-4-7-23-15(11)10-18(2)17(19)12-8-13(20-3)16-14(9-12)21-5-6-22-16/h4,7-9H,5-6,10H2,1-3H3
InChIKeyOORMQCYOOLWBTN-UHFFFAOYSA-N
XLogP3.11
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51181597
5-methoxy-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24544796
5-methoxy-N-methyl-N-(1-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24552661
5-methoxy-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9374583
N-(3-amino-2,2-dimethylpropyl)-5-methoxy-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119656792
3-bromo-N,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 113460696
4-bromo-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 60651279
5-methoxy-N-[(5-methylfuran-2-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 87047293
N-[1-(4-fluorophenyl)ethyl]-5-methoxy-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17413559
5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 51212673
4-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide
CID 9020526
5-methoxy-N'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9366364

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 51201405) is 5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)N(C)Cc2sccc2C)cc2c1OCCO2.
What is the InChIKey of 5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is OORMQCYOOLWBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-11-4-7-23-15(11)10-18(2)17(19)12-8-13(20-3)16-14(9-12)21-5-6-22-16/h4,7-9H,5-6,10H2,1-3H3.
What are the key properties of 5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 51201405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).