3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one

C13H17NO4S — CID 170236670

IUPAC3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
SMILESCOc1ccc2c(c1)CN(C(=O)CC(O)O)CCS2
InChIInChI=1S/C13H17NO4S/c1-18-10-2-3-11-9(6-10)8-14(4-5-19-11)12(15)7-13(16)17/h2-3,6,13,16-17H,4-5,7-8H2,1H3
InChIKeyKRFKHJJSPQKMIM-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.83
Rot. Bonds3

About 3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one

3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one (PubChem CID 170236670) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one.

Molecular Properties

Compound Name3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
PubChem CID170236670
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
SMILESCOc1ccc2c(c1)CN(C(=O)CC(O)O)CCS2
InChIInChI=1S/C13H17NO4S/c1-18-10-2-3-11-9(6-10)8-14(4-5-19-11)12(15)7-13(16)17/h2-3,6,13,16-17H,4-5,7-8H2,1H3
InChIKeyKRFKHJJSPQKMIM-UHFFFAOYSA-N
XLogP0.83
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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
methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate
CID 24763625
tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate
CID 25144728
3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 170404166
(4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
CID 59371206
8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
CID 68639724
2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol
CID 147421486
7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine
CID 25144429
N-[2-(1H-imidazol-5-yl)ethyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide
CID 24763546
N-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide
CID 143416809
3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 163494339

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one?
The IUPAC name of 3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one (CID 170236670) is 3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one.
What is the SMILES notation for 3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one?
The canonical SMILES for 3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one is COc1ccc2c(c1)CN(C(=O)CC(O)O)CCS2.
What is the InChIKey of 3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one?
The InChIKey is KRFKHJJSPQKMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-18-10-2-3-11-9(6-10)8-14(4-5-19-11)12(15)7-13(16)17/h2-3,6,13,16-17H,4-5,7-8H2,1H3.
What are the key properties of 3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one?
3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one has a molecular weight of 283.35 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one is sourced from PubChem (CID 170236670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).