ethyl 2-(3-amino-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate

C14H18N2O3S — CID 18354243

IUPACethyl 2-(3-amino-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(N)CSc2cc(C)ccc21
InChIInChI=1S/C14H18N2O3S/c1-3-19-13(17)7-16-11-5-4-9(2)6-12(11)20-8-10(15)14(16)18/h4-6,10H,3,7-8,15H2,1-2H3
InChIKeyUGIVFTONZDIXCM-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.32
Rot. Bonds3

About ethyl 2-(3-amino-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate

ethyl 2-(3-amino-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate (PubChem CID 18354243) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is ethyl 2-(3-amino-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-amino-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate
PubChem CID18354243
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Nameethyl 2-(3-amino-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(N)CSc2cc(C)ccc21
InChIInChI=1S/C14H18N2O3S/c1-3-19-13(17)7-16-11-5-4-9(2)6-12(11)20-8-10(15)14(16)18/h4-6,10H,3,7-8,15H2,1-2H3
InChIKeyUGIVFTONZDIXCM-UHFFFAOYSA-N
XLogP1.32
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-amino-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate?
The IUPAC name of ethyl 2-(3-amino-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate (CID 18354243) is ethyl 2-(3-amino-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate.
What is the SMILES notation for ethyl 2-(3-amino-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate?
The canonical SMILES for ethyl 2-(3-amino-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate is CCOC(=O)CN1C(=O)C(N)CSc2cc(C)ccc21.
What is the InChIKey of ethyl 2-(3-amino-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate?
The InChIKey is UGIVFTONZDIXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-3-19-13(17)7-16-11-5-4-9(2)6-12(11)20-8-10(15)14(16)18/h4-6,10H,3,7-8,15H2,1-2H3.
What are the key properties of ethyl 2-(3-amino-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate?
ethyl 2-(3-amino-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate has a molecular weight of 294.38 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-amino-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate is sourced from PubChem (CID 18354243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).