methyl (10aS)-2,3-dioxo-1,4-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate

C25H18N2O4S — CID 2722505

IUPACmethyl (10aS)-2,3-dioxo-1,4-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate
SMILESCOC(=O)[C@@]12Sc3ccccc3NC(c3ccccc3)=C1C(=O)C(=O)N2c1ccccc1
InChIInChI=1S/C25H18N2O4S/c1-31-24(30)25-20(22(28)23(29)27(25)17-12-6-3-7-13-17)21(16-10-4-2-5-11-16)26-18-14-8-9-15-19(18)32-25/h2-15,26H,1H3/t25-/m0/s1
InChIKeyQZUYIJVMYNAESD-VWLOTQADSA-N
MW442.50 g/mol
LogP4.10
Rot. Bonds3

About methyl (10aS)-2,3-dioxo-1,4-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate

methyl (10aS)-2,3-dioxo-1,4-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate (PubChem CID 2722505) has the molecular formula C25H18N2O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is methyl (10aS)-2,3-dioxo-1,4-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate.

Molecular Properties

Compound Namemethyl (10aS)-2,3-dioxo-1,4-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate
PubChem CID2722505
Molecular FormulaC25H18N2O4S
Molecular Weight442.50 g/mol
Exact Mass442.10
IUPAC Namemethyl (10aS)-2,3-dioxo-1,4-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate
SMILESCOC(=O)[C@@]12Sc3ccccc3NC(c3ccccc3)=C1C(=O)C(=O)N2c1ccccc1
InChIInChI=1S/C25H18N2O4S/c1-31-24(30)25-20(22(28)23(29)27(25)17-12-6-3-7-13-17)21(16-10-4-2-5-11-16)26-18-14-8-9-15-19(18)32-25/h2-15,26H,1H3/t25-/m0/s1
InChIKeyQZUYIJVMYNAESD-VWLOTQADSA-N
XLogP4.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (10aS)-2,3-dioxo-1,4-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate?
The IUPAC name of methyl (10aS)-2,3-dioxo-1,4-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate (CID 2722505) is methyl (10aS)-2,3-dioxo-1,4-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate.
What is the SMILES notation for methyl (10aS)-2,3-dioxo-1,4-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate?
The canonical SMILES for methyl (10aS)-2,3-dioxo-1,4-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate is COC(=O)[C@@]12Sc3ccccc3NC(c3ccccc3)=C1C(=O)C(=O)N2c1ccccc1.
What is the InChIKey of methyl (10aS)-2,3-dioxo-1,4-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate?
The InChIKey is QZUYIJVMYNAESD-VWLOTQADSA-N. The full InChI is InChI=1S/C25H18N2O4S/c1-31-24(30)25-20(22(28)23(29)27(25)17-12-6-3-7-13-17)21(16-10-4-2-5-11-16)26-18-14-8-9-15-19(18)32-25/h2-15,26H,1H3/t25-/m0/s1.
What are the key properties of methyl (10aS)-2,3-dioxo-1,4-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate?
methyl (10aS)-2,3-dioxo-1,4-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10aS)-2,3-dioxo-1,4-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate is sourced from PubChem (CID 2722505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).