5-methoxy-N-(1-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C16H17NO4S — CID 51073204

IUPAC5-methoxy-N-(1-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NC(C)c2cccs2)cc2c1OCCO2
InChIInChI=1S/C16H17NO4S/c1-10(14-4-3-7-22-14)17-16(18)11-8-12(19-2)15-13(9-11)20-5-6-21-15/h3-4,7-10H,5-6H2,1-2H3,(H,17,18)
InChIKeyWJFVNNYZEHDPCB-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.02
Rot. Bonds4

About 5-methoxy-N-(1-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-methoxy-N-(1-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 51073204) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 5-methoxy-N-(1-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-(1-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID51073204
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name5-methoxy-N-(1-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NC(C)c2cccs2)cc2c1OCCO2
InChIInChI=1S/C16H17NO4S/c1-10(14-4-3-7-22-14)17-16(18)11-8-12(19-2)15-13(9-11)20-5-6-21-15/h3-4,7-10H,5-6H2,1-2H3,(H,17,18)
InChIKeyWJFVNNYZEHDPCB-UHFFFAOYSA-N
XLogP3.02
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-methoxy-N-(1-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-(1-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-methoxy-N-(1-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 51073204) is 5-methoxy-N-(1-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-methoxy-N-(1-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-methoxy-N-(1-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)NC(C)c2cccs2)cc2c1OCCO2.
What is the InChIKey of 5-methoxy-N-(1-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is WJFVNNYZEHDPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-10(14-4-3-7-22-14)17-16(18)11-8-12(19-2)15-13(9-11)20-5-6-21-15/h3-4,7-10H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 5-methoxy-N-(1-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-methoxy-N-(1-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 319.38 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-(1-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 51073204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).