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

C21H18N2O2S — CID 10338693

IUPAC(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIInChI=1S/C21H18N2O2S/c1-22(2)21(24)25-19-17-12-8-14-23(17)16-11-6-7-13-18(16)26-20(19)15-9-4-3-5-10-15/h3-14H,1-2H3
InChIKeyFGXDSIINDRBSII-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.11
Rot. Bonds2

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

(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate (PubChem CID 10338693) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate.

Molecular Properties

Compound Name(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate
PubChem CID10338693
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIInChI=1S/C21H18N2O2S/c1-22(2)21(24)25-19-17-12-8-14-23(17)16-11-6-7-13-18(16)26-20(19)15-9-4-3-5-10-15/h3-14H,1-2H3
InChIKeyFGXDSIINDRBSII-UHFFFAOYSA-N
XLogP5.11
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.11
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
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
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
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
2-Chloro-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl propionate
CID 378547

Frequently Asked Questions

What is the IUPAC name of (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate?
The IUPAC name of (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate (CID 10338693) is (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate.
What is the SMILES notation for (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate?
The canonical SMILES for (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate is CN(C)C(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21.
What is the InChIKey of (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate?
The InChIKey is FGXDSIINDRBSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-22(2)21(24)25-19-17-12-8-14-23(17)16-11-6-7-13-18(16)26-20(19)15-9-4-3-5-10-15/h3-14H,1-2H3.
What are the key properties of (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate?
(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate has a molecular weight of 362.45 g/mol, XLogP of 5.11, 2 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) N,N-dimethylcarbamate is sourced from PubChem (CID 10338693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).