N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide

About N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide

N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide (PubChem CID 97263072) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide.

Molecular Properties

Compound Name	N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide
PubChem CID	97263072
Molecular Formula	C21H23NO5S
Molecular Weight	401.48 g/mol
Exact Mass	401.13
IUPAC Name	N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide
SMILES	CC[C@@H](C)[C@H](CO)NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O
InChI	InChI=1S/C21H23NO5S/c1-3-13(2)17(11-23)22-20(24)12-26-14-6-7-16-18(9-14)27-19(21(16)25)10-15-5-4-8-28-15/h4-10,13,17,23H,3,11-12H2,1-2H3,(H,22,24)/b19-10-/t13-,17+/m1/s1
InChIKey	UYVVYSKBVKKBGQ-ADIKODIFSA-N
XLogP	3.27
TPSA	84.86 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.48
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide?

The IUPAC name of N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide (CID 97263072) is N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide.

What is the SMILES notation for N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide?

The canonical SMILES for N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide is CC[C@@H](C)[C@H](CO)NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O.

What is the InChIKey of N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide?

The InChIKey is UYVVYSKBVKKBGQ-ADIKODIFSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-3-13(2)17(11-23)22-20(24)12-26-14-6-7-16-18(9-14)27-19(21(16)25)10-15-5-4-8-28-15/h4-10,13,17,23H,3,11-12H2,1-2H3,(H,22,24)/b19-10-/t13-,17+/m1/s1.

What are the key properties of N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide?

N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide has a molecular weight of 401.48 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide is sourced from PubChem (CID 97263072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).