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

C22H20N2O3S — CID 1785

IUPAC[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] N,N-dimethylcarbamate
SMILESCOc1ccc(C2=C(OC(=O)N(C)C)c3cccn3-c3ccccc3S2)cc1
InChIInChI=1S/C22H20N2O3S/c1-23(2)22(25)27-20-18-8-6-14-24(18)17-7-4-5-9-19(17)28-21(20)15-10-12-16(26-3)13-11-15/h4-14H,1-3H3
InChIKeyRGAJIKNGJBAVQP-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.12
Rot. Bonds3

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

[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] N,N-dimethylcarbamate (PubChem CID 1785) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] N,N-dimethylcarbamate
PubChem CID1785
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] N,N-dimethylcarbamate
SMILESCOc1ccc(C2=C(OC(=O)N(C)C)c3cccn3-c3ccccc3S2)cc1
InChIInChI=1S/C22H20N2O3S/c1-23(2)22(25)27-20-18-8-6-14-24(18)17-7-4-5-9-19(17)28-21(20)15-10-12-16(26-3)13-11-15/h4-14H,1-3H3
InChIKeyRGAJIKNGJBAVQP-UHFFFAOYSA-N
XLogP5.12
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] N,N-dimethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] N,N-dimethylcarbamate (CID 1785) is [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] N,N-dimethylcarbamate is COc1ccc(C2=C(OC(=O)N(C)C)c3cccn3-c3ccccc3S2)cc1.
What is the InChIKey of [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] N,N-dimethylcarbamate?
The InChIKey is RGAJIKNGJBAVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-23(2)22(25)27-20-18-8-6-14-24(18)17-7-4-5-9-19(17)28-21(20)15-10-12-16(26-3)13-11-15/h4-14H,1-3H3.
What are the key properties of [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] N,N-dimethylcarbamate?
[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] N,N-dimethylcarbamate has a molecular weight of 392.48 g/mol, XLogP of 5.12, 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] N,N-dimethylcarbamate is sourced from PubChem (CID 1785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).