[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate

C21H18ClNO6S — CID 17479081

IUPAC[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
SMILESO=C(OCC(=O)N(c1ccccc1)C1CCS(=O)(=O)C1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C21H18ClNO6S/c22-15-6-7-18-14(10-15)11-19(29-18)21(25)28-12-20(24)23(16-4-2-1-3-5-16)17-8-9-30(26,27)13-17/h1-7,10-11,17H,8-9,12-13H2
InChIKeyOEJRGIDCCXMRFV-UHFFFAOYSA-N
MW447.90 g/mol
LogP3.46
Rot. Bonds5

About [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate

[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate (PubChem CID 17479081) has the molecular formula C21H18ClNO6S and a molecular weight of 447.90 g/mol. Its IUPAC name is [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
PubChem CID17479081
Molecular FormulaC21H18ClNO6S
Molecular Weight447.90 g/mol
Exact Mass447.05
IUPAC Name[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
SMILESO=C(OCC(=O)N(c1ccccc1)C1CCS(=O)(=O)C1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C21H18ClNO6S/c22-15-6-7-18-14(10-15)11-19(29-18)21(25)28-12-20(24)23(16-4-2-1-3-5-16)17-8-9-30(26,27)13-17/h1-7,10-11,17H,8-9,12-13H2
InChIKeyOEJRGIDCCXMRFV-UHFFFAOYSA-N
XLogP3.46
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate 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

2-(2,4-dichlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7503891
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863244
2-(4-chlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7816188
2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7818841
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867468
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-methoxyacetate
CID 8015354
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549841
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661234
2-(3-chloro-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7751035
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284486
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7798844
5-chloro-2-[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethoxy]-N-phenylbenzamide
CID 24578752

Frequently Asked Questions

What is the IUPAC name of [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate (CID 17479081) is [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate is O=C(OCC(=O)N(c1ccccc1)C1CCS(=O)(=O)C1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate?
The InChIKey is OEJRGIDCCXMRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO6S/c22-15-6-7-18-14(10-15)11-19(29-18)21(25)28-12-20(24)23(16-4-2-1-3-5-16)17-8-9-30(26,27)13-17/h1-7,10-11,17H,8-9,12-13H2.
What are the key properties of [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate?
[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate has a molecular weight of 447.90 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 17479081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).