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

C23H21NO3S — CID 10069037

IUPAC[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate
SMILESCCCC(=O)OC1=C(c2ccc(OC)cc2)Sc2ccccc2-n2cccc21
InChIInChI=1S/C23H21NO3S/c1-3-7-21(25)27-22-19-9-6-15-24(19)18-8-4-5-10-20(18)28-23(22)16-11-13-17(26-2)14-12-16/h4-6,8-15H,3,7H2,1-2H3
InChIKeyWSCWSHLNWYHRLH-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.76
Rot. Bonds5

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

[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate (PubChem CID 10069037) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate.

Molecular Properties

Compound Name[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate
PubChem CID10069037
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate
SMILESCCCC(=O)OC1=C(c2ccc(OC)cc2)Sc2ccccc2-n2cccc21
InChIInChI=1S/C23H21NO3S/c1-3-7-21(25)27-22-19-9-6-15-24(19)18-8-4-5-10-20(18)28-23(22)16-11-13-17(26-2)14-12-16/h4-6,8-15H,3,7H2,1-2H3
InChIKeyWSCWSHLNWYHRLH-UHFFFAOYSA-N
XLogP5.76
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.76
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
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
Acetic acid 5-phenyl-6-thia-10b-aza-benzo[e]azulen-4-yl ester
CID 10314775

Frequently Asked Questions

What is the IUPAC name of [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate?
The IUPAC name of [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate (CID 10069037) is [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate.
What is the SMILES notation for [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate?
The canonical SMILES for [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate is CCCC(=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] butanoate?
The InChIKey is WSCWSHLNWYHRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-3-7-21(25)27-22-19-9-6-15-24(19)18-8-4-5-10-20(18)28-23(22)16-11-13-17(26-2)14-12-16/h4-6,8-15H,3,7H2,1-2H3.
What are the key properties of [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate?
[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate has a molecular weight of 391.49 g/mol, XLogP of 5.76, 5 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] butanoate is sourced from PubChem (CID 10069037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).