ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]acetate

C15H18N2O6S — CID 3235956

IUPACethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H18N2O6S/c1-2-23-15(20)9-16-13(18)10-17-11-5-3-4-6-12(11)24(21,22)8-7-14(17)19/h3-6H,2,7-10H2,1H3,(H,16,18)
InChIKeyUPWIOCWFUWTNER-UHFFFAOYSA-N
MW354.38 g/mol
LogP-0.12
Rot. Bonds5

About ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]acetate

ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]acetate (PubChem CID 3235956) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]acetate
PubChem CID3235956
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Nameethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H18N2O6S/c1-2-23-15(20)9-16-13(18)10-17-11-5-3-4-6-12(11)24(21,22)8-7-14(17)19/h3-6H,2,7-10H2,1H3,(H,16,18)
InChIKeyUPWIOCWFUWTNER-UHFFFAOYSA-N
XLogP-0.12
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]acetate (CID 3235956) is ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]acetate is CCOC(=O)CNC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]acetate?
The InChIKey is UPWIOCWFUWTNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-2-23-15(20)9-16-13(18)10-17-11-5-3-4-6-12(11)24(21,22)8-7-14(17)19/h3-6H,2,7-10H2,1H3,(H,16,18).
What are the key properties of ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]acetate?
ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]acetate has a molecular weight of 354.38 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]acetate is sourced from PubChem (CID 3235956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).