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

C21H17ClN2O2S — CID 10250172

IUPAC(4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1=C(c2ccccc2)Sc2c(Cl)cccc2-n2cccc21
InChIInChI=1S/C21H17ClN2O2S/c1-23(2)21(25)26-18-16-12-7-13-24(16)17-11-6-10-15(22)20(17)27-19(18)14-8-4-3-5-9-14/h3-13H,1-2H3
InChIKeyVCZPXCAFIGMLIM-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.76
Rot. Bonds2

About (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate

(4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate (PubChem CID 10250172) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate.

Molecular Properties

Compound Name(4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate
PubChem CID10250172
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC Name(4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1=C(c2ccccc2)Sc2c(Cl)cccc2-n2cccc21
InChIInChI=1S/C21H17ClN2O2S/c1-23(2)21(25)26-18-16-12-7-13-24(16)17-11-6-10-15(22)20(17)27-19(18)14-8-4-3-5-9-14/h3-13H,1-2H3
InChIKeyVCZPXCAFIGMLIM-UHFFFAOYSA-N
XLogP5.76
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate?
The IUPAC name of (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate (CID 10250172) is (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate.
What is the SMILES notation for (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate?
The canonical SMILES for (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate is CN(C)C(=O)OC1=C(c2ccccc2)Sc2c(Cl)cccc2-n2cccc21.
What is the InChIKey of (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate?
The InChIKey is VCZPXCAFIGMLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c1-23(2)21(25)26-18-16-12-7-13-24(16)17-11-6-10-15(22)20(17)27-19(18)14-8-4-3-5-9-14/h3-13H,1-2H3.
What are the key properties of (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate?
(4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate has a molecular weight of 396.90 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) N,N-dimethylcarbamate is sourced from PubChem (CID 10250172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).