[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate

C14H17NO4S — CID 24762406

IUPAC[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate
SMILESCOc1ccc2c(c1)CN(C(=O)COC(C)=O)CCS2
InChIInChI=1S/C14H17NO4S/c1-10(16)19-9-14(17)15-5-6-20-13-4-3-12(18-2)7-11(13)8-15/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyOEAPSRBBBOQYKL-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.69
Rot. Bonds3

About [2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate

[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate (PubChem CID 24762406) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is [2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate
PubChem CID24762406
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate
SMILESCOc1ccc2c(c1)CN(C(=O)COC(C)=O)CCS2
InChIInChI=1S/C14H17NO4S/c1-10(16)19-9-14(17)15-5-6-20-13-4-3-12(18-2)7-11(13)8-15/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyOEAPSRBBBOQYKL-UHFFFAOYSA-N
XLogP1.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
CID 170236492
3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 170236670
tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate
CID 25144728
7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
CID 89079856
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
2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol
CID 147421486
methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate
CID 24763625
N-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide
CID 143416809
(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
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

Frequently Asked Questions

What is the IUPAC name of [2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate?
The IUPAC name of [2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate (CID 24762406) is [2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate?
The canonical SMILES for [2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate is COc1ccc2c(c1)CN(C(=O)COC(C)=O)CCS2.
What is the InChIKey of [2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate?
The InChIKey is OEAPSRBBBOQYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-10(16)19-9-14(17)15-5-6-20-13-4-3-12(18-2)7-11(13)8-15/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of [2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate?
[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate has a molecular weight of 295.36 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate is sourced from PubChem (CID 24762406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).