2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylpropanamide

C15H13NO5S3 — CID 3241610

IUPAC2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylpropanamide
SMILESCC(C)C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccs1
InChIInChI=1S/C15H13NO5S3/c1-9(2)14(17)16(24(19,20)13-4-3-7-22-13)10-5-6-11-12(8-10)23-15(18)21-11/h3-9H,1-2H3
InChIKeyXZAOEHJVQVQUDF-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.29
Rot. Bonds4

About 2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylpropanamide

2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylpropanamide (PubChem CID 3241610) has the molecular formula C15H13NO5S3 and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylpropanamide.

Molecular Properties

Compound Name2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylpropanamide
PubChem CID3241610
Molecular FormulaC15H13NO5S3
Molecular Weight383.47 g/mol
Exact Mass383.00
IUPAC Name2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylpropanamide
SMILESCC(C)C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccs1
InChIInChI=1S/C15H13NO5S3/c1-9(2)14(17)16(24(19,20)13-4-3-7-22-13)10-5-6-11-12(8-10)23-15(18)21-11/h3-9H,1-2H3
InChIKeyXZAOEHJVQVQUDF-UHFFFAOYSA-N
XLogP3.29
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylpropanamide?
The IUPAC name of 2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylpropanamide (CID 3241610) is 2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylpropanamide.
What is the SMILES notation for 2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylpropanamide?
The canonical SMILES for 2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylpropanamide is CC(C)C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccs1.
What is the InChIKey of 2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylpropanamide?
The InChIKey is XZAOEHJVQVQUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S3/c1-9(2)14(17)16(24(19,20)13-4-3-7-22-13)10-5-6-11-12(8-10)23-15(18)21-11/h3-9H,1-2H3.
What are the key properties of 2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylpropanamide?
2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylpropanamide has a molecular weight of 383.47 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylpropanamide is sourced from PubChem (CID 3241610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).