[6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate

C23H21NO4S — CID 10158310

IUPAC[6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate
SMILESCCCC(=O)OC1=C(c2ccc(OC)cc2)S(=O)c2ccccc2-n2cccc21
InChIInChI=1S/C23H21NO4S/c1-3-7-21(25)28-22-19-9-6-15-24(19)18-8-4-5-10-20(18)29(26)23(22)16-11-13-17(27-2)14-12-16/h4-6,8-15H,3,7H2,1-2H3
InChIKeyADYCPDYHHDSCBS-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.78
Rot. Bonds5

About [6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate

[6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate (PubChem CID 10158310) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is [6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate.

Molecular Properties

Compound Name[6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate
PubChem CID10158310
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name[6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate
SMILESCCCC(=O)OC1=C(c2ccc(OC)cc2)S(=O)c2ccccc2-n2cccc21
InChIInChI=1S/C23H21NO4S/c1-3-7-21(25)28-22-19-9-6-15-24(19)18-8-4-5-10-20(18)29(26)23(22)16-11-13-17(27-2)14-12-16/h4-6,8-15H,3,7H2,1-2H3
InChIKeyADYCPDYHHDSCBS-UHFFFAOYSA-N
XLogP4.78
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-Acetoxy-6,7-dihydro-6-(4-methoxyphenyl)pyrrolo(2,1-d)(1,5)benzothiazepine
CID 1784
[6-(4-Methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate
CID 10069037
[(5S)-5-oxo-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
CID 10360438
[6-(4-Methoxyphenyl)-5,5-dioxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
CID 11741387
Propionic acid 5-(4-methoxy-phenyl)-6-thia-10b-aza-benzo[e]azulen-4-yl ester
CID 14743218
[6-(4-Methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
CID 10362333
[(6R,7R)-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
CID 14743221
[2-(4-Methoxyphenyl)thieno[3,2-b]pyridin-3-yl] acetate
CID 14277623
Methyl 4-[2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrol-1-yl]butanoate
CID 69328902
[6-(4-Methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
CID 14743220
[(6S,7S)-6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
CID 102058133

Frequently Asked Questions

What is the IUPAC name of [6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate?
The IUPAC name of [6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate (CID 10158310) is [6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate.
What is the SMILES notation for [6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate?
The canonical SMILES for [6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate is CCCC(=O)OC1=C(c2ccc(OC)cc2)S(=O)c2ccccc2-n2cccc21.
What is the InChIKey of [6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate?
The InChIKey is ADYCPDYHHDSCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-3-7-21(25)28-22-19-9-6-15-24(19)18-8-4-5-10-20(18)29(26)23(22)16-11-13-17(27-2)14-12-16/h4-6,8-15H,3,7H2,1-2H3.
What are the key properties of [6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate?
[6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate has a molecular weight of 407.49 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methoxyphenyl)-5-oxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate is sourced from PubChem (CID 10158310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).