(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) propanoate

C21H17NO2S — CID 10247103

IUPAC(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) propanoate
SMILESCCC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIInChI=1S/C21H17NO2S/c1-2-19(23)24-20-17-12-8-14-22(17)16-11-6-7-13-18(16)25-21(20)15-9-4-3-5-10-15/h3-14H,2H2,1H3
InChIKeyRLBFCTJFUDQGIX-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.36
Rot. Bonds3

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

(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) propanoate (PubChem CID 10247103) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) propanoate.

Molecular Properties

Compound Name(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) propanoate
PubChem CID10247103
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) propanoate
SMILESCCC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIInChI=1S/C21H17NO2S/c1-2-19(23)24-20-17-12-8-14-22(17)16-11-6-7-13-18(16)25-21(20)15-9-4-3-5-10-15/h3-14H,2H2,1H3
InChIKeyRLBFCTJFUDQGIX-UHFFFAOYSA-N
XLogP5.36
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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 9
CID 10250172
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
[6-(4-Methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] butanoate
CID 10069037
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
Methanesulfonic acid 5-(4-methoxy-phenyl)-6-thia-10b-aza-benzo[e]azulen-4-yl ester
CID 14743216
4-Methoxy-5-phenyl-6-thia-10b-aza-benzo[e]azulene
CID 10494803

Frequently Asked Questions

What is the IUPAC name of (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) propanoate?
The IUPAC name of (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) propanoate (CID 10247103) is (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) propanoate.
What is the SMILES notation for (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) propanoate?
The canonical SMILES for (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) propanoate is CCC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21.
What is the InChIKey of (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) propanoate?
The InChIKey is RLBFCTJFUDQGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-2-19(23)24-20-17-12-8-14-22(17)16-11-6-7-13-18(16)25-21(20)15-9-4-3-5-10-15/h3-14H,2H2,1H3.
What are the key properties of (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) propanoate?
(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) propanoate has a molecular weight of 347.44 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) propanoate is sourced from PubChem (CID 10247103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).