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

C22H19NO3S — CID 14743218

IUPAC[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] propanoate
SMILESCCC(=O)OC1=C(c2ccc(OC)cc2)Sc2ccccc2-n2cccc21
InChIInChI=1S/C22H19NO3S/c1-3-20(24)26-21-18-8-6-14-23(18)17-7-4-5-9-19(17)27-22(21)15-10-12-16(25-2)13-11-15/h4-14H,3H2,1-2H3
InChIKeyZFSZPQKRFFFUJU-UHFFFAOYSA-N
MW377.47 g/mol
LogP5.37
Rot. Bonds4

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

[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] propanoate (PubChem CID 14743218) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] propanoate.

Molecular Properties

Compound Name[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] propanoate
PubChem CID14743218
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] propanoate
SMILESCCC(=O)OC1=C(c2ccc(OC)cc2)Sc2ccccc2-n2cccc21
InChIInChI=1S/C22H19NO3S/c1-3-20(24)26-21-18-8-6-14-23(18)17-7-4-5-9-19(17)27-22(21)15-10-12-16(25-2)13-11-15/h4-14H,3H2,1-2H3
InChIKeyZFSZPQKRFFFUJU-UHFFFAOYSA-N
XLogP5.37
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 55.37
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
5-(4-Methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-4-ol N,N-dimethylcarbamate
CID 1785
Benzothiazepine analog 5
CID 9927532
Benzothiazepine analog 4
CID 10338693
Acetic acid 4-(4-methoxy-phenyl)-4H-benzo[b]pyrrolo[1,2-d][1,4]thiazin-4-yl ester
CID 11792254
6-Phenyl-7-hexanoyloxypyrrolo[2,1-d][1,5]benzothiazepine
CID 10000429
6-Phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl butyrate
CID 378546
Acetic acid 5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-yl ester
CID 9839957
[6-(4-Methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate
CID 10069037
Butyric acid 5-(4-methoxy-phenyl)-6-oxo-6H-6lambda*4*-thia-10b-aza-benzo[e]azulen-4-yl ester
CID 10158310
Propionic acid 5-phenyl-6-thia-10b-aza-benzo[e]azulen-4-yl ester
CID 10247103
Acetic acid 5-(4-fluoro-phenyl)-6-thia-10b-aza-benzo[e]azulen-4-yl ester
CID 10247371

Frequently Asked Questions

What is the IUPAC name of [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] propanoate?
The IUPAC name of [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] propanoate (CID 14743218) is [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] propanoate.
What is the SMILES notation for [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] propanoate?
The canonical SMILES for [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] propanoate is CCC(=O)OC1=C(c2ccc(OC)cc2)Sc2ccccc2-n2cccc21.
What is the InChIKey of [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] propanoate?
The InChIKey is ZFSZPQKRFFFUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S/c1-3-20(24)26-21-18-8-6-14-23(18)17-7-4-5-9-19(17)27-22(21)15-10-12-16(25-2)13-11-15/h4-14H,3H2,1-2H3.
What are the key properties of [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] propanoate?
[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] propanoate has a molecular weight of 377.47 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] propanoate is sourced from PubChem (CID 14743218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).