3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid

C17H18N2O6S3 — CID 143365426

IUPAC3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid
SMILESCC1Cc2cc(NS(=O)(=O)c3cccs3)c(OCCC(=O)O)cc2NC(=S)O1
InChIInChI=1S/C17H18N2O6S3/c1-10-7-11-8-13(19-28(22,23)16-3-2-6-27-16)14(24-5-4-15(20)21)9-12(11)18-17(26)25-10/h2-3,6,8-10,19H,4-5,7H2,1H3,(H,18,26)(H,20,21)
InChIKeyIBOFCMPBZUAFKK-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.06
Rot. Bonds7

About 3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid

3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid (PubChem CID 143365426) has the molecular formula C17H18N2O6S3 and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid
PubChem CID143365426
Molecular FormulaC17H18N2O6S3
Molecular Weight442.54 g/mol
Exact Mass442.03
IUPAC Name3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid
SMILESCC1Cc2cc(NS(=O)(=O)c3cccs3)c(OCCC(=O)O)cc2NC(=S)O1
InChIInChI=1S/C17H18N2O6S3/c1-10-7-11-8-13(19-28(22,23)16-3-2-6-27-16)14(24-5-4-15(20)21)9-12(11)18-17(26)25-10/h2-3,6,8-10,19H,4-5,7H2,1H3,(H,18,26)(H,20,21)
InChIKeyIBOFCMPBZUAFKK-UHFFFAOYSA-N
XLogP3.06
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide
CID 143365542
N-(4-methyl-8-piperidin-1-yl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 143365455
N-(4,9-dimethyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 11999918
N-(9-ethyl-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 11999921
N-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide
CID 143365307
N-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 11999919
2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide
CID 143365399
N-(8-methoxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)benzenesulfonamide
CID 11998238
4-[2-[2-(thiophen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid
CID 68692111
3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid
CID 118477184
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)thiophene-2-sulfonamide
CID 3691440
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide
CID 29477015

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid?
The IUPAC name of 3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid (CID 143365426) is 3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid.
What is the SMILES notation for 3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid?
The canonical SMILES for 3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid is CC1Cc2cc(NS(=O)(=O)c3cccs3)c(OCCC(=O)O)cc2NC(=S)O1.
What is the InChIKey of 3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid?
The InChIKey is IBOFCMPBZUAFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S3/c1-10-7-11-8-13(19-28(22,23)16-3-2-6-27-16)14(24-5-4-15(20)21)9-12(11)18-17(26)25-10/h2-3,6,8-10,19H,4-5,7H2,1H3,(H,18,26)(H,20,21).
What are the key properties of 3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid?
3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid has a molecular weight of 442.54 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 143365426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).