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

C16H17N3O3S4 — CID 143365399

IUPAC2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide
SMILESCC1Cc2cc(N(CC(N)=S)S(=O)(=O)c3cccs3)ccc2NC(=S)O1
InChIInChI=1S/C16H17N3O3S4/c1-10-7-11-8-12(4-5-13(11)18-16(24)22-10)19(9-14(17)23)26(20,21)15-3-2-6-25-15/h2-6,8,10H,7,9H2,1H3,(H2,17,23)(H,18,24)
InChIKeyVGBOJUJXXDGICG-UHFFFAOYSA-N
MW427.60 g/mol
LogP2.89
Rot. Bonds5

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

2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide (PubChem CID 143365399) has the molecular formula C16H17N3O3S4 and a molecular weight of 427.60 g/mol. Its IUPAC name is 2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide
PubChem CID143365399
Molecular FormulaC16H17N3O3S4
Molecular Weight427.60 g/mol
Exact Mass427.02
IUPAC Name2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide
SMILESCC1Cc2cc(N(CC(N)=S)S(=O)(=O)c3cccs3)ccc2NC(=S)O1
InChIInChI=1S/C16H17N3O3S4/c1-10-7-11-8-12(4-5-13(11)18-16(24)22-10)19(9-14(17)23)26(20,21)15-3-2-6-25-15/h2-6,8,10H,7,9H2,1H3,(H2,17,23)(H,18,24)
InChIKeyVGBOJUJXXDGICG-UHFFFAOYSA-N
XLogP2.89
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 143365343
3-[[4-methyl-2-sulfanylidene-7-(thiophen-2-ylsulfonylamino)-4,5-dihydro-1H-3,1-benzoxazepin-8-yl]oxy]propanoic acid
CID 143365426
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-(4-methyl-8-piperidin-1-yl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 143365455
N-[8-(3-hydroxycyclopentyl)oxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl]thiophene-2-sulfonamide
CID 143365542
N-(9-bromo-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 11999919
N-(8-cyclopentyloxy-4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)thiophene-2-sulfonamide
CID 143365307
methyl 2-(3,4-dimethoxy-N-thiophen-2-ylsulfonylanilino)acetate
CID 100548774
methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate
CID 100549320
N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-1H-pyrrole-2-sulfonamide
CID 11999792
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylthiophene-2-sulfonamide
CID 100550390

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide?
The IUPAC name of 2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide (CID 143365399) is 2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide.
What is the SMILES notation for 2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide?
The canonical SMILES for 2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide is CC1Cc2cc(N(CC(N)=S)S(=O)(=O)c3cccs3)ccc2NC(=S)O1.
What is the InChIKey of 2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide?
The InChIKey is VGBOJUJXXDGICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S4/c1-10-7-11-8-12(4-5-13(11)18-16(24)22-10)19(9-14(17)23)26(20,21)15-3-2-6-25-15/h2-6,8,10H,7,9H2,1H3,(H2,17,23)(H,18,24).
What are the key properties of 2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide?
2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide has a molecular weight of 427.60 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-thiophen-2-ylsulfonylamino]ethanethioamide is sourced from PubChem (CID 143365399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).