ethyl 3-(3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate

C14H18N2O3S — CID 139631501

IUPACethyl 3-(3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)C(N)CSc2ccccc21
InChIInChI=1S/C14H18N2O3S/c1-2-19-13(17)7-8-16-11-5-3-4-6-12(11)20-9-10(15)14(16)18/h3-6,10H,2,7-9,15H2,1H3
InChIKeySPJBPKGIQZJRMA-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.41
Rot. Bonds4

About ethyl 3-(3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate

ethyl 3-(3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate (PubChem CID 139631501) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is ethyl 3-(3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate
PubChem CID139631501
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Nameethyl 3-(3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)C(N)CSc2ccccc21
InChIInChI=1S/C14H18N2O3S/c1-2-19-13(17)7-8-16-11-5-3-4-6-12(11)20-9-10(15)14(16)18/h3-6,10H,2,7-9,15H2,1H3
InChIKeySPJBPKGIQZJRMA-UHFFFAOYSA-N
XLogP1.41
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 66619284
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
ethyl 2-[4-oxo-5-(2-phenylethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]acetate
CID 139775461
ethyl 2-(3-amino-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate
CID 18354243
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
(3R)-3-amino-5-(3-cyclohexylpropyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 159707312
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922119
ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate
CID 64835654
2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921422
ethyl 2-(2,3-dihydro-1-benzothiophen-3-yl)acetate
CID 19081469
ethyl 3-[4-(6H-benzo[c][1,5]benzothiazepin-11-yl)piperidin-1-yl]propanoate
CID 15462712
ethoxyphosphanylmethyl 3-phenothiazin-10-ylpropanoate
CID 142057273

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate?
The IUPAC name of ethyl 3-(3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate (CID 139631501) is ethyl 3-(3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate.
What is the SMILES notation for ethyl 3-(3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate?
The canonical SMILES for ethyl 3-(3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate is CCOC(=O)CCN1C(=O)C(N)CSc2ccccc21.
What is the InChIKey of ethyl 3-(3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate?
The InChIKey is SPJBPKGIQZJRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-2-19-13(17)7-8-16-11-5-3-4-6-12(11)20-9-10(15)14(16)18/h3-6,10H,2,7-9,15H2,1H3.
What are the key properties of ethyl 3-(3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate?
ethyl 3-(3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate has a molecular weight of 294.38 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate is sourced from PubChem (CID 139631501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).