2-[[3-(4-chlorobenzoyl)-1-benzofuran-5-yl]oxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C21H18ClNO6S — CID 99804893

IUPAC2-[[3-(4-chlorobenzoyl)-1-benzofuran-5-yl]oxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(COc1ccc2occ(C(=O)c3ccc(Cl)cc3)c2c1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H18ClNO6S/c22-14-3-1-13(2-4-14)21(25)18-10-29-19-6-5-16(9-17(18)19)28-11-20(24)23-15-7-8-30(26,27)12-15/h1-6,9-10,15H,7-8,11-12H2,(H,23,24)/t15-/m0/s1
InChIKeyBSEWTXJBBBCJIB-HNNXBMFYSA-N
MW447.90 g/mol
LogP3.00
Rot. Bonds6

About 2-[[3-(4-chlorobenzoyl)-1-benzofuran-5-yl]oxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-[[3-(4-chlorobenzoyl)-1-benzofuran-5-yl]oxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 99804893) has the molecular formula C21H18ClNO6S and a molecular weight of 447.90 g/mol. Its IUPAC name is 2-[[3-(4-chlorobenzoyl)-1-benzofuran-5-yl]oxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[[3-(4-chlorobenzoyl)-1-benzofuran-5-yl]oxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID99804893
Molecular FormulaC21H18ClNO6S
Molecular Weight447.90 g/mol
Exact Mass447.05
IUPAC Name2-[[3-(4-chlorobenzoyl)-1-benzofuran-5-yl]oxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(COc1ccc2occ(C(=O)c3ccc(Cl)cc3)c2c1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H18ClNO6S/c22-14-3-1-13(2-4-14)21(25)18-10-29-19-6-5-16(9-17(18)19)28-11-20(24)23-15-7-8-30(26,27)12-15/h1-6,9-10,15H,7-8,11-12H2,(H,23,24)/t15-/m0/s1
InChIKeyBSEWTXJBBBCJIB-HNNXBMFYSA-N
XLogP3.00
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(4-chlorobenzoyl)-1-benzofuran-5-yl]oxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[[3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-5-yl]oxy]acetamide
CID 91901492
2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4805342
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 6601805
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17460949
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2853637
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259878
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259881
N-(1,1-dioxothiolan-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide
CID 11947642
2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3939341
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803774
2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorobenzoyl)-1-benzofuran-5-yl]oxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[[3-(4-chlorobenzoyl)-1-benzofuran-5-yl]oxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 99804893) is 2-[[3-(4-chlorobenzoyl)-1-benzofuran-5-yl]oxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[[3-(4-chlorobenzoyl)-1-benzofuran-5-yl]oxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[[3-(4-chlorobenzoyl)-1-benzofuran-5-yl]oxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is O=C(COc1ccc2occ(C(=O)c3ccc(Cl)cc3)c2c1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[3-(4-chlorobenzoyl)-1-benzofuran-5-yl]oxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is BSEWTXJBBBCJIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18ClNO6S/c22-14-3-1-13(2-4-14)21(25)18-10-29-19-6-5-16(9-17(18)19)28-11-20(24)23-15-7-8-30(26,27)12-15/h1-6,9-10,15H,7-8,11-12H2,(H,23,24)/t15-/m0/s1.
What are the key properties of 2-[[3-(4-chlorobenzoyl)-1-benzofuran-5-yl]oxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-[[3-(4-chlorobenzoyl)-1-benzofuran-5-yl]oxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 447.90 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorobenzoyl)-1-benzofuran-5-yl]oxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 99804893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).