2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide

C22H27NO4S — CID 90610605

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCC1(C)Cc2cccc(OCC(=O)N(Cc3cccs3)C3CCOCC3)c2O1
InChIInChI=1S/C22H27NO4S/c1-22(2)13-16-5-3-7-19(21(16)27-22)26-15-20(24)23(14-18-6-4-12-28-18)17-8-10-25-11-9-17/h3-7,12,17H,8-11,13-15H2,1-2H3
InChIKeyJQYAUXTVQYGWOI-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.05
Rot. Bonds6

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 90610605) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID90610605
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCC1(C)Cc2cccc(OCC(=O)N(Cc3cccs3)C3CCOCC3)c2O1
InChIInChI=1S/C22H27NO4S/c1-22(2)13-16-5-3-7-19(21(16)27-22)26-15-20(24)23(14-18-6-4-12-28-18)17-8-10-25-11-9-17/h3-7,12,17H,8-11,13-15H2,1-2H3
InChIKeyJQYAUXTVQYGWOI-UHFFFAOYSA-N
XLogP4.05
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 90610605) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide is CC1(C)Cc2cccc(OCC(=O)N(Cc3cccs3)C3CCOCC3)c2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is JQYAUXTVQYGWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-22(2)13-16-5-3-7-19(21(16)27-22)26-15-20(24)23(14-18-6-4-12-28-18)17-8-10-25-11-9-17/h3-7,12,17H,8-11,13-15H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 401.53 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 90610605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).