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

C20H15NO2S — CID 10314775

IUPAC(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) acetate
SMILESCC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIInChI=1S/C20H15NO2S/c1-14(22)23-19-17-11-7-13-21(17)16-10-5-6-12-18(16)24-20(19)15-8-3-2-4-9-15/h2-13H,1H3
InChIKeyVTGMQPSNHKUDSJ-UHFFFAOYSA-N
MW333.41 g/mol
LogP4.97
Rot. Bonds2

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

(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) acetate (PubChem CID 10314775) has the molecular formula C20H15NO2S and a molecular weight of 333.41 g/mol. Its IUPAC name is (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) acetate.

Molecular Properties

Compound Name(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) acetate
PubChem CID10314775
Molecular FormulaC20H15NO2S
Molecular Weight333.41 g/mol
Exact Mass333.08
IUPAC Name(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) acetate
SMILESCC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIInChI=1S/C20H15NO2S/c1-14(22)23-19-17-11-7-13-21(17)16-10-5-6-12-18(16)24-20(19)15-8-3-2-4-9-15/h2-13H,1H3
InChIKeyVTGMQPSNHKUDSJ-UHFFFAOYSA-N
XLogP4.97
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) acetate?
The IUPAC name of (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) acetate (CID 10314775) is (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) acetate.
What is the SMILES notation for (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) acetate?
The canonical SMILES for (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) acetate is CC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21.
What is the InChIKey of (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) acetate?
The InChIKey is VTGMQPSNHKUDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2S/c1-14(22)23-19-17-11-7-13-21(17)16-10-5-6-12-18(16)24-20(19)15-8-3-2-4-9-15/h2-13H,1H3.
What are the key properties of (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) acetate?
(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) acetate has a molecular weight of 333.41 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) acetate is sourced from PubChem (CID 10314775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).