3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxy-N-(thiophen-2-ylmethyl)benzamide

C22H20ClNO5S — CID 46807215

About 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxy-N-(thiophen-2-ylmethyl)benzamide

3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxy-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 46807215) has the molecular formula C22H20ClNO5S and a molecular weight of 445.92 g/mol. Its IUPAC name is 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxy-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxy-N-(thiophen-2-ylmethyl)benzamide
• PubChem CID: 46807215
• Molecular Formula: C22H20ClNO5S
• Molecular Weight: 445.92 g/mol
• Exact Mass: 445.08
• IUPAC Name: 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxy-N-(thiophen-2-ylmethyl)benzamide
• SMILES: COc1cc(C(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc(Cl)c1OC
• InChI: InChI=1S/C22H20ClNO5S/c1-26-20-11-14(10-17(23)21(20)27-2)22(25)24(13-16-4-3-9-30-16)15-5-6-18-19(12-15)29-8-7-28-18/h3-6,9-12H,7-8,13H2,1-2H3
• InChIKey: QMGOPRJFCJJNHM-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.92
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxy-N-(thiophen-2-ylmethyl)benzamide?

The IUPAC name of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxy-N-(thiophen-2-ylmethyl)benzamide (CID 46807215) is 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxy-N-(thiophen-2-ylmethyl)benzamide.

What is the SMILES notation for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxy-N-(thiophen-2-ylmethyl)benzamide?

The canonical SMILES for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxy-N-(thiophen-2-ylmethyl)benzamide is COc1cc(C(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc(Cl)c1OC.

What is the InChIKey of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxy-N-(thiophen-2-ylmethyl)benzamide?

The InChIKey is QMGOPRJFCJJNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5S/c1-26-20-11-14(10-17(23)21(20)27-2)22(25)24(13-16-4-3-9-30-16)15-5-6-18-19(12-15)29-8-7-28-18/h3-6,9-12H,7-8,13H2,1-2H3.

What are the key properties of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxy-N-(thiophen-2-ylmethyl)benzamide?

3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxy-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 445.92 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxy-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 46807215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).