6-methyl-5,5-dioxo-3-phenylmethoxybenzo[c][2,1]benzothiazepin-11-one

C21H17NO4S — CID 130287184

IUPAC6-methyl-5,5-dioxo-3-phenylmethoxybenzo[c][2,1]benzothiazepin-11-one
SMILESCN1c2ccccc2C(=O)c2ccc(OCc3ccccc3)cc2S1(=O)=O
InChIInChI=1S/C21H17NO4S/c1-22-19-10-6-5-9-17(19)21(23)18-12-11-16(13-20(18)27(22,24)25)26-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3
InChIKeyGUPIZRJNYNNJRO-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.64
Rot. Bonds3

About 6-methyl-5,5-dioxo-3-phenylmethoxybenzo[c][2,1]benzothiazepin-11-one

6-methyl-5,5-dioxo-3-phenylmethoxybenzo[c][2,1]benzothiazepin-11-one (PubChem CID 130287184) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 6-methyl-5,5-dioxo-3-phenylmethoxybenzo[c][2,1]benzothiazepin-11-one.

Molecular Properties

Compound Name6-methyl-5,5-dioxo-3-phenylmethoxybenzo[c][2,1]benzothiazepin-11-one
PubChem CID130287184
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name6-methyl-5,5-dioxo-3-phenylmethoxybenzo[c][2,1]benzothiazepin-11-one
SMILESCN1c2ccccc2C(=O)c2ccc(OCc3ccccc3)cc2S1(=O)=O
InChIInChI=1S/C21H17NO4S/c1-22-19-10-6-5-9-17(19)21(23)18-12-11-16(13-20(18)27(22,24)25)26-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3
InChIKeyGUPIZRJNYNNJRO-UHFFFAOYSA-N
XLogP3.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 70496713
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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5,5-dioxo-3-phenylmethoxybenzo[c][2,1]benzothiazepin-11-one?
The IUPAC name of 6-methyl-5,5-dioxo-3-phenylmethoxybenzo[c][2,1]benzothiazepin-11-one (CID 130287184) is 6-methyl-5,5-dioxo-3-phenylmethoxybenzo[c][2,1]benzothiazepin-11-one.
What is the SMILES notation for 6-methyl-5,5-dioxo-3-phenylmethoxybenzo[c][2,1]benzothiazepin-11-one?
The canonical SMILES for 6-methyl-5,5-dioxo-3-phenylmethoxybenzo[c][2,1]benzothiazepin-11-one is CN1c2ccccc2C(=O)c2ccc(OCc3ccccc3)cc2S1(=O)=O.
What is the InChIKey of 6-methyl-5,5-dioxo-3-phenylmethoxybenzo[c][2,1]benzothiazepin-11-one?
The InChIKey is GUPIZRJNYNNJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-22-19-10-6-5-9-17(19)21(23)18-12-11-16(13-20(18)27(22,24)25)26-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3.
What are the key properties of 6-methyl-5,5-dioxo-3-phenylmethoxybenzo[c][2,1]benzothiazepin-11-one?
6-methyl-5,5-dioxo-3-phenylmethoxybenzo[c][2,1]benzothiazepin-11-one has a molecular weight of 379.44 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5,5-dioxo-3-phenylmethoxybenzo[c][2,1]benzothiazepin-11-one is sourced from PubChem (CID 130287184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).