[(5S)-5-oxo-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate

C20H15NO3S — CID 10360438

IUPAC[(5S)-5-oxo-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
SMILESCC(=O)OC1=C(c2ccccc2)[S@@](=O)c2ccccc2-n2cccc21
InChIInChI=1S/C20H15NO3S/c1-14(22)24-19-17-11-7-13-21(17)16-10-5-6-12-18(16)25(23)20(19)15-8-3-2-4-9-15/h2-13H,1H3/t25-/m0/s1
InChIKeyLBYXNQMLXASEOA-VWLOTQADSA-N
MW349.41 g/mol
LogP3.99
Rot. Bonds2

About [(5S)-5-oxo-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate

[(5S)-5-oxo-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate (PubChem CID 10360438) has the molecular formula C20H15NO3S and a molecular weight of 349.41 g/mol. Its IUPAC name is [(5S)-5-oxo-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate.

Molecular Properties

Compound Name[(5S)-5-oxo-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
PubChem CID10360438
Molecular FormulaC20H15NO3S
Molecular Weight349.41 g/mol
Exact Mass349.08
IUPAC Name[(5S)-5-oxo-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
SMILESCC(=O)OC1=C(c2ccccc2)[S@@](=O)c2ccccc2-n2cccc21
InChIInChI=1S/C20H15NO3S/c1-14(22)24-19-17-11-7-13-21(17)16-10-5-6-12-18(16)25(23)20(19)15-8-3-2-4-9-15/h2-13H,1H3/t25-/m0/s1
InChIKeyLBYXNQMLXASEOA-VWLOTQADSA-N
XLogP3.99
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-oxo-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The IUPAC name of [(5S)-5-oxo-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate (CID 10360438) is [(5S)-5-oxo-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate.
What is the SMILES notation for [(5S)-5-oxo-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The canonical SMILES for [(5S)-5-oxo-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate is CC(=O)OC1=C(c2ccccc2)[S@@](=O)c2ccccc2-n2cccc21.
What is the InChIKey of [(5S)-5-oxo-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The InChIKey is LBYXNQMLXASEOA-VWLOTQADSA-N. The full InChI is InChI=1S/C20H15NO3S/c1-14(22)24-19-17-11-7-13-21(17)16-10-5-6-12-18(16)25(23)20(19)15-8-3-2-4-9-15/h2-13H,1H3/t25-/m0/s1.
What are the key properties of [(5S)-5-oxo-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
[(5S)-5-oxo-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate has a molecular weight of 349.41 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-oxo-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate is sourced from PubChem (CID 10360438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).