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

C21H17NO3S — CID 1784

IUPAC[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
SMILESCOc1ccc(C2=C(OC(C)=O)c3cccn3-c3ccccc3S2)cc1
InChIInChI=1S/C21H17NO3S/c1-14(23)25-20-18-7-5-13-22(18)17-6-3-4-8-19(17)26-21(20)15-9-11-16(24-2)12-10-15/h3-13H,1-2H3
InChIKeyNCWRHYSPTPPIQP-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.98
Rot. Bonds3

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

[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate (PubChem CID 1784) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate.

Molecular Properties

Compound Name[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
PubChem CID1784
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
SMILESCOc1ccc(C2=C(OC(C)=O)c3cccn3-c3ccccc3S2)cc1
InChIInChI=1S/C21H17NO3S/c1-14(23)25-20-18-7-5-13-22(18)17-6-3-4-8-19(17)26-21(20)15-9-11-16(24-2)12-10-15/h3-13H,1-2H3
InChIKeyNCWRHYSPTPPIQP-UHFFFAOYSA-N
XLogP4.98
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Pamicogrel
CID 65870
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] acetate?
The IUPAC name of [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate (CID 1784) is [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate.
What is the SMILES notation for [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The canonical SMILES for [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate is COc1ccc(C2=C(OC(C)=O)c3cccn3-c3ccccc3S2)cc1.
What is the InChIKey of [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The InChIKey is NCWRHYSPTPPIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c1-14(23)25-20-18-7-5-13-22(18)17-6-3-4-8-19(17)26-21(20)15-9-11-16(24-2)12-10-15/h3-13H,1-2H3.
What are the key properties of [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate has a molecular weight of 363.44 g/mol, XLogP of 4.98, 3 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] acetate is sourced from PubChem (CID 1784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).