N-(2-acetamido-2-acetyl-1,3-dihydroinden-5-yl)-2-(2-ethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide

C25H27N3O4S — CID 71130836

IUPACN-(2-acetamido-2-acetyl-1,3-dihydroinden-5-yl)-2-(2-ethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCCC1Sc2ccccc2N(CC(=O)Nc2ccc3c(c2)CC(NC(C)=O)(C(C)=O)C3)C1=O
InChIInChI=1S/C25H27N3O4S/c1-4-21-24(32)28(20-7-5-6-8-22(20)33-21)14-23(31)26-19-10-9-17-12-25(15(2)29,27-16(3)30)13-18(17)11-19/h5-11,21H,4,12-14H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyZUGKMZUQDNCPSA-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.11
Rot. Bonds6

About N-(2-acetamido-2-acetyl-1,3-dihydroinden-5-yl)-2-(2-ethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide

N-(2-acetamido-2-acetyl-1,3-dihydroinden-5-yl)-2-(2-ethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 71130836) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-(2-acetamido-2-acetyl-1,3-dihydroinden-5-yl)-2-(2-ethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(2-acetamido-2-acetyl-1,3-dihydroinden-5-yl)-2-(2-ethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID71130836
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC NameN-(2-acetamido-2-acetyl-1,3-dihydroinden-5-yl)-2-(2-ethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCCC1Sc2ccccc2N(CC(=O)Nc2ccc3c(c2)CC(NC(C)=O)(C(C)=O)C3)C1=O
InChIInChI=1S/C25H27N3O4S/c1-4-21-24(32)28(20-7-5-6-8-22(20)33-21)14-23(31)26-19-10-9-17-12-25(15(2)29,27-16(3)30)13-18(17)11-19/h5-11,21H,4,12-14H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyZUGKMZUQDNCPSA-UHFFFAOYSA-N
XLogP3.11
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamido-2-acetyl-1,3-dihydroinden-5-yl)-2-(2-ethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-(2-acetamido-2-acetyl-1,3-dihydroinden-5-yl)-2-(2-ethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 71130836) is N-(2-acetamido-2-acetyl-1,3-dihydroinden-5-yl)-2-(2-ethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-(2-acetamido-2-acetyl-1,3-dihydroinden-5-yl)-2-(2-ethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-(2-acetamido-2-acetyl-1,3-dihydroinden-5-yl)-2-(2-ethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide is CCC1Sc2ccccc2N(CC(=O)Nc2ccc3c(c2)CC(NC(C)=O)(C(C)=O)C3)C1=O.
What is the InChIKey of N-(2-acetamido-2-acetyl-1,3-dihydroinden-5-yl)-2-(2-ethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is ZUGKMZUQDNCPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-4-21-24(32)28(20-7-5-6-8-22(20)33-21)14-23(31)26-19-10-9-17-12-25(15(2)29,27-16(3)30)13-18(17)11-19/h5-11,21H,4,12-14H2,1-3H3,(H,26,31)(H,27,30).
What are the key properties of N-(2-acetamido-2-acetyl-1,3-dihydroinden-5-yl)-2-(2-ethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-(2-acetamido-2-acetyl-1,3-dihydroinden-5-yl)-2-(2-ethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 465.58 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamido-2-acetyl-1,3-dihydroinden-5-yl)-2-(2-ethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 71130836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).