N-[2-(4-acetylmorpholin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide

C20H22N4O6S — CID 154613103

IUPACN-[2-(4-acetylmorpholin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
SMILESCC(=O)N1CCOC(CCNC(=O)c2ccc3c(c2)NC(=O)c2cccn2S3(=O)=O)C1
InChIInChI=1S/C20H22N4O6S/c1-13(25)23-9-10-30-15(12-23)6-7-21-19(26)14-4-5-18-16(11-14)22-20(27)17-3-2-8-24(17)31(18,28)29/h2-5,8,11,15H,6-7,9-10,12H2,1H3,(H,21,26)(H,22,27)
InChIKeyOWYIQQVVSCTSET-UHFFFAOYSA-N
MW446.49 g/mol
LogP0.66
Rot. Bonds4

About N-[2-(4-acetylmorpholin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide

N-[2-(4-acetylmorpholin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide (PubChem CID 154613103) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[2-(4-acetylmorpholin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(4-acetylmorpholin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
PubChem CID154613103
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC NameN-[2-(4-acetylmorpholin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
SMILESCC(=O)N1CCOC(CCNC(=O)c2ccc3c(c2)NC(=O)c2cccn2S3(=O)=O)C1
InChIInChI=1S/C20H22N4O6S/c1-13(25)23-9-10-30-15(12-23)6-7-21-19(26)14-4-5-18-16(11-14)22-20(27)17-3-2-8-24(17)31(18,28)29/h2-5,8,11,15H,6-7,9-10,12H2,1H3,(H,21,26)(H,22,27)
InChIKeyOWYIQQVVSCTSET-UHFFFAOYSA-N
XLogP0.66
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylmorpholin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
The IUPAC name of N-[2-(4-acetylmorpholin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide (CID 154613103) is N-[2-(4-acetylmorpholin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide.
What is the SMILES notation for N-[2-(4-acetylmorpholin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
The canonical SMILES for N-[2-(4-acetylmorpholin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide is CC(=O)N1CCOC(CCNC(=O)c2ccc3c(c2)NC(=O)c2cccn2S3(=O)=O)C1.
What is the InChIKey of N-[2-(4-acetylmorpholin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
The InChIKey is OWYIQQVVSCTSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-13(25)23-9-10-30-15(12-23)6-7-21-19(26)14-4-5-18-16(11-14)22-20(27)17-3-2-8-24(17)31(18,28)29/h2-5,8,11,15H,6-7,9-10,12H2,1H3,(H,21,26)(H,22,27).
What are the key properties of N-[2-(4-acetylmorpholin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide?
N-[2-(4-acetylmorpholin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide has a molecular weight of 446.49 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylmorpholin-2-yl)ethyl]-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide is sourced from PubChem (CID 154613103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).