2-(3-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide

C21H19ClN2O3S — CID 25498931

About 2-(3-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide

2-(3-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 25498931) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is 2-(3-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(3-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 25498931
• Molecular Formula: C21H19ClN2O3S
• Molecular Weight: 414.91 g/mol
• Exact Mass: 414.08
• IUPAC Name: 2-(3-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
• SMILES: O=C(CNc1cccc(Cl)c1)N(Cc1cccs1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H19ClN2O3S/c22-15-3-1-4-16(11-15)23-13-21(25)24(14-18-5-2-10-28-18)17-6-7-19-20(12-17)27-9-8-26-19/h1-7,10-12,23H,8-9,13-14H2
• InChIKey: HDWQJKSFCQFFSL-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.91
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-(3-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 25498931) is 2-(3-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-(3-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-(3-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide is O=C(CNc1cccc(Cl)c1)N(Cc1cccs1)c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-(3-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is HDWQJKSFCQFFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c22-15-3-1-4-16(11-15)23-13-21(25)24(14-18-5-2-10-28-18)17-6-7-19-20(12-17)27-9-8-26-19/h1-7,10-12,23H,8-9,13-14H2.

What are the key properties of 2-(3-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?

2-(3-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 414.91 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 25498931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).