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

C21H19NO3S — CID 14743220

IUPAC[6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
SMILESCOc1ccc(C2Sc3ccccc3-n3cccc3C2OC(C)=O)cc1
InChIInChI=1S/C21H19NO3S/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/h3-13,20-21H,1-2H3
InChIKeyUCEDNOCAQBAPFO-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.94
Rot. Bonds3

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

[6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate (PubChem CID 14743220) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is [6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate.

Molecular Properties

Compound Name[6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
PubChem CID14743220
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name[6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
SMILESCOc1ccc(C2Sc3ccccc3-n3cccc3C2OC(C)=O)cc1
InChIInChI=1S/C21H19NO3S/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/h3-13,20-21H,1-2H3
InChIKeyUCEDNOCAQBAPFO-UHFFFAOYSA-N
XLogP4.94
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate 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)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The IUPAC name of [6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate (CID 14743220) is [6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate.
What is the SMILES notation for [6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The canonical SMILES for [6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate is COc1ccc(C2Sc3ccccc3-n3cccc3C2OC(C)=O)cc1.
What is the InChIKey of [6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The InChIKey is UCEDNOCAQBAPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/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/h3-13,20-21H,1-2H3.
What are the key properties of [6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
[6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate has a molecular weight of 365.45 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate is sourced from PubChem (CID 14743220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).