N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide

C26H31NO4S — CID 40870827

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide
SMILESCCc1ccc2occ(CC(=O)N(Cc3ccc(C(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)c2c1
InChIInChI=1S/C26H31NO4S/c1-4-19-7-10-25-24(13-19)22(16-31-25)14-26(28)27(23-11-12-32(29,30)17-23)15-20-5-8-21(9-6-20)18(2)3/h5-10,13,16,18,23H,4,11-12,14-15,17H2,1-3H3/t23-/m1/s1
InChIKeyCANUBRFNAIVFLS-HSZRJFAPSA-N
MW453.60 g/mol
LogP4.88
Rot. Bonds7

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide (PubChem CID 40870827) has the molecular formula C26H31NO4S and a molecular weight of 453.60 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide
PubChem CID40870827
Molecular FormulaC26H31NO4S
Molecular Weight453.60 g/mol
Exact Mass453.20
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide
SMILESCCc1ccc2occ(CC(=O)N(Cc3ccc(C(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)c2c1
InChIInChI=1S/C26H31NO4S/c1-4-19-7-10-25-24(13-19)22(16-31-25)14-26(28)27(23-11-12-32(29,30)17-23)15-20-5-8-21(9-6-20)18(2)3/h5-10,13,16,18,23H,4,11-12,14-15,17H2,1-3H3/t23-/m1/s1
InChIKeyCANUBRFNAIVFLS-HSZRJFAPSA-N
XLogP4.88
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 40850857
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 18861557
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 41057617
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide
CID 18860692
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide
CID 40870830
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide
CID 40775812
2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 18861377
N-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-N-methyl-1-benzofuran-3-carboxamide
CID 100653702
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 3851248
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 35525279
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 7123356
N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxo-N-[(4-propan-2-ylphenyl)methyl]chromene-2-carboxamide
CID 40870893

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide (CID 40870827) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide is CCc1ccc2occ(CC(=O)N(Cc3ccc(C(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)c2c1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The InChIKey is CANUBRFNAIVFLS-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31NO4S/c1-4-19-7-10-25-24(13-19)22(16-31-25)14-26(28)27(23-11-12-32(29,30)17-23)15-20-5-8-21(9-6-20)18(2)3/h5-10,13,16,18,23H,4,11-12,14-15,17H2,1-3H3/t23-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide has a molecular weight of 453.60 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide is sourced from PubChem (CID 40870827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).