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

C21H17NO5S — CID 11741387

IUPAC[6-(4-methoxyphenyl)-5,5-dioxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
SMILESCOc1ccc(C2=C(OC(C)=O)c3cccn3-c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C21H17NO5S/c1-14(23)27-20-18-7-5-13-22(18)17-6-3-4-8-19(17)28(24,25)21(20)15-9-11-16(26-2)12-10-15/h3-13H,1-2H3
InChIKeyVGORENDTZFGJPA-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.66
Rot. Bonds3

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

[6-(4-methoxyphenyl)-5,5-dioxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate (PubChem CID 11741387) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is [6-(4-methoxyphenyl)-5,5-dioxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate.

Molecular Properties

Compound Name[6-(4-methoxyphenyl)-5,5-dioxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
PubChem CID11741387
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC Name[6-(4-methoxyphenyl)-5,5-dioxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
SMILESCOc1ccc(C2=C(OC(C)=O)c3cccn3-c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C21H17NO5S/c1-14(23)27-20-18-7-5-13-22(18)17-6-3-4-8-19(17)28(24,25)21(20)15-9-11-16(26-2)12-10-15/h3-13H,1-2H3
InChIKeyVGORENDTZFGJPA-UHFFFAOYSA-N
XLogP3.66
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [6-(4-methoxyphenyl)-5,5-dioxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate with MolForge

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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 4
CID 10338693
Acetic acid 4-(4-methoxy-phenyl)-4H-benzo[b]pyrrolo[1,2-d][1,4]thiazin-4-yl ester
CID 11792254
N-(4-methoxybenzyl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]benzenesulfonamide
CID 2809786
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
Butyric acid 5-(4-methoxy-phenyl)-6-oxo-6H-6lambda*4*-thia-10b-aza-benzo[e]azulen-4-yl ester
CID 10158310
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

Frequently Asked Questions

What is the IUPAC name of [6-(4-methoxyphenyl)-5,5-dioxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The IUPAC name of [6-(4-methoxyphenyl)-5,5-dioxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate (CID 11741387) is [6-(4-methoxyphenyl)-5,5-dioxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate.
What is the SMILES notation for [6-(4-methoxyphenyl)-5,5-dioxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The canonical SMILES for [6-(4-methoxyphenyl)-5,5-dioxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate is COc1ccc(C2=C(OC(C)=O)c3cccn3-c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of [6-(4-methoxyphenyl)-5,5-dioxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
The InChIKey is VGORENDTZFGJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5S/c1-14(23)27-20-18-7-5-13-22(18)17-6-3-4-8-19(17)28(24,25)21(20)15-9-11-16(26-2)12-10-15/h3-13H,1-2H3.
What are the key properties of [6-(4-methoxyphenyl)-5,5-dioxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate?
[6-(4-methoxyphenyl)-5,5-dioxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate has a molecular weight of 395.44 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methoxyphenyl)-5,5-dioxopyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate is sourced from PubChem (CID 11741387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).