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

C26H31NO5S — CID 18861557

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide
SMILESCCOc1ccc(CN(C(=O)Cc2coc3ccc(C(C)C)cc23)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C26H31NO5S/c1-4-31-23-8-5-19(6-9-23)15-27(22-11-12-33(29,30)17-22)26(28)14-21-16-32-25-10-7-20(18(2)3)13-24(21)25/h5-10,13,16,18,22H,4,11-12,14-15,17H2,1-3H3
InChIKeyPPACRJHHQIQCNW-UHFFFAOYSA-N
MW469.60 g/mol
LogP4.71
Rot. Bonds8

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

N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide (PubChem CID 18861557) has the molecular formula C26H31NO5S and a molecular weight of 469.60 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide
PubChem CID18861557
Molecular FormulaC26H31NO5S
Molecular Weight469.60 g/mol
Exact Mass469.19
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide
SMILESCCOc1ccc(CN(C(=O)Cc2coc3ccc(C(C)C)cc23)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C26H31NO5S/c1-4-31-23-8-5-19(6-9-23)15-27(22-11-12-33(29,30)17-22)26(28)14-21-16-32-25-10-7-20(18(2)3)13-24(21)25/h5-10,13,16,18,22H,4,11-12,14-15,17H2,1-3H3
InChIKeyPPACRJHHQIQCNW-UHFFFAOYSA-N
XLogP4.71
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 40870827
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 40850857
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide
CID 40625096
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide
CID 18860692
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 35525248
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 7123356
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 35525279
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide
CID 40870830
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 3851248
2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 18861377
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide
CID 26818977

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide (CID 18861557) is N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide is CCOc1ccc(CN(C(=O)Cc2coc3ccc(C(C)C)cc23)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide?
The InChIKey is PPACRJHHQIQCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5S/c1-4-31-23-8-5-19(6-9-23)15-27(22-11-12-33(29,30)17-22)26(28)14-21-16-32-25-10-7-20(18(2)3)13-24(21)25/h5-10,13,16,18,22H,4,11-12,14-15,17H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide?
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide has a molecular weight of 469.60 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 18861557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).