tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate

C13H15NO4S — CID 25144728

IUPACtritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate
SMILES[3H]COC(=O)C(=O)N1CCSc2ccc(OC[3H])cc2C1
InChIInChI=1S/C13H15NO4S/c1-17-10-3-4-11-9(7-10)8-14(5-6-19-11)12(15)13(16)18-2/h3-4,7H,5-6,8H2,1-2H3/i1T,2T
InChIKeyHIDICJPAUXSRDS-RVQWGROCSA-N
MW285.35 g/mol
LogP1.30
Rot. Bonds3

About tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate

tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate (PubChem CID 25144728) has the molecular formula C13H15NO4S and a molecular weight of 285.35 g/mol. Its IUPAC name is tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate.

Molecular Properties

Compound Nametritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate
PubChem CID25144728
Molecular FormulaC13H15NO4S
Molecular Weight285.35 g/mol
Exact Mass285.09
IUPAC Nametritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate
SMILES[3H]COC(=O)C(=O)N1CCSc2ccc(OC[3H])cc2C1
InChIInChI=1S/C13H15NO4S/c1-17-10-3-4-11-9(7-10)8-14(5-6-19-11)12(15)13(16)18-2/h3-4,7H,5-6,8H2,1-2H3/i1T,2T
InChIKeyHIDICJPAUXSRDS-RVQWGROCSA-N
XLogP1.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate with MolForge

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Related Compounds

2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
CID 170236492
[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate
CID 24762406
3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 170236670
methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate
CID 24763625
7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
CID 89079856
(4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
CID 59371206
1-(7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propane-1,2-dione
CID 58344323
8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
CID 68639724
N,N-diethyl-2-(8-methoxy-2,3,5,6-tetrahydro-1,4-benzothiazocin-4-yl)-2-oxoacetamide
CID 143416841
N-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide
CID 24763546
2,4-diamino-N-[2-[2-[[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoacetyl]amino]ethyldisulfanyl]ethyl]benzamide
CID 143628939
2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol
CID 147421486

Frequently Asked Questions

What is the IUPAC name of tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate?
The IUPAC name of tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate (CID 25144728) is tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate.
What is the SMILES notation for tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate?
The canonical SMILES for tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate is [3H]COC(=O)C(=O)N1CCSc2ccc(OC[3H])cc2C1.
What is the InChIKey of tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate?
The InChIKey is HIDICJPAUXSRDS-RVQWGROCSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-17-10-3-4-11-9(7-10)8-14(5-6-19-11)12(15)13(16)18-2/h3-4,7H,5-6,8H2,1-2H3/i1T,2T.
What are the key properties of tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate?
tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate has a molecular weight of 285.35 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate is sourced from PubChem (CID 25144728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).