ethyl 2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]acetate

C15H18N2O4S — CID 3243660

IUPACethyl 2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CN1C(=O)CCSc2ccccc21
InChIInChI=1S/C15H18N2O4S/c1-2-21-15(20)9-16-13(18)10-17-11-5-3-4-6-12(11)22-8-7-14(17)19/h3-6H,2,7-10H2,1H3,(H,16,18)
InChIKeyXSCYCUJQOYPGLI-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.19
Rot. Bonds5

About ethyl 2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]acetate

ethyl 2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]acetate (PubChem CID 3243660) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]acetate
PubChem CID3243660
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Nameethyl 2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CN1C(=O)CCSc2ccccc21
InChIInChI=1S/C15H18N2O4S/c1-2-21-15(20)9-16-13(18)10-17-11-5-3-4-6-12(11)22-8-7-14(17)19/h3-6H,2,7-10H2,1H3,(H,16,18)
InChIKeyXSCYCUJQOYPGLI-UHFFFAOYSA-N
XLogP1.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]acetate (CID 3243660) is ethyl 2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]acetate is CCOC(=O)CNC(=O)CN1C(=O)CCSc2ccccc21.
What is the InChIKey of ethyl 2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]acetate?
The InChIKey is XSCYCUJQOYPGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-2-21-15(20)9-16-13(18)10-17-11-5-3-4-6-12(11)22-8-7-14(17)19/h3-6H,2,7-10H2,1H3,(H,16,18).
What are the key properties of ethyl 2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]acetate?
ethyl 2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]acetate has a molecular weight of 322.39 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]acetate is sourced from PubChem (CID 3243660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).