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

C26H20N2O4S — CID 2722229

IUPACmethyl (10aR)-4-(4-methylphenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate
SMILESCOC(=O)[C@]12Sc3ccccc3NC(c3ccc(C)cc3)=C1C(=O)C(=O)N2c1ccccc1
InChIInChI=1S/C26H20N2O4S/c1-16-12-14-17(15-13-16)22-21-23(29)24(30)28(18-8-4-3-5-9-18)26(21,25(31)32-2)33-20-11-7-6-10-19(20)27-22/h3-15,27H,1-2H3/t26-/m1/s1
InChIKeyHQXGHRVYDMBWQS-AREMUKBSSA-N
MW456.52 g/mol
LogP4.41
Rot. Bonds3

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

methyl (10aR)-4-(4-methylphenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate (PubChem CID 2722229) has the molecular formula C26H20N2O4S and a molecular weight of 456.52 g/mol. Its IUPAC name is methyl (10aR)-4-(4-methylphenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate.

Molecular Properties

Compound Namemethyl (10aR)-4-(4-methylphenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate
PubChem CID2722229
Molecular FormulaC26H20N2O4S
Molecular Weight456.52 g/mol
Exact Mass456.11
IUPAC Namemethyl (10aR)-4-(4-methylphenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate
SMILESCOC(=O)[C@]12Sc3ccccc3NC(c3ccc(C)cc3)=C1C(=O)C(=O)N2c1ccccc1
InChIInChI=1S/C26H20N2O4S/c1-16-12-14-17(15-13-16)22-21-23(29)24(30)28(18-8-4-3-5-9-18)26(21,25(31)32-2)33-20-11-7-6-10-19(20)27-22/h3-15,27H,1-2H3/t26-/m1/s1
InChIKeyHQXGHRVYDMBWQS-AREMUKBSSA-N
XLogP4.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.41
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 (10aR)-4-(4-methylphenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate?
The IUPAC name of methyl (10aR)-4-(4-methylphenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate (CID 2722229) is methyl (10aR)-4-(4-methylphenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate.
What is the SMILES notation for methyl (10aR)-4-(4-methylphenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate?
The canonical SMILES for methyl (10aR)-4-(4-methylphenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate is COC(=O)[C@]12Sc3ccccc3NC(c3ccc(C)cc3)=C1C(=O)C(=O)N2c1ccccc1.
What is the InChIKey of methyl (10aR)-4-(4-methylphenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate?
The InChIKey is HQXGHRVYDMBWQS-AREMUKBSSA-N. The full InChI is InChI=1S/C26H20N2O4S/c1-16-12-14-17(15-13-16)22-21-23(29)24(30)28(18-8-4-3-5-9-18)26(21,25(31)32-2)33-20-11-7-6-10-19(20)27-22/h3-15,27H,1-2H3/t26-/m1/s1.
What are the key properties of methyl (10aR)-4-(4-methylphenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate?
methyl (10aR)-4-(4-methylphenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10aR)-4-(4-methylphenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate is sourced from PubChem (CID 2722229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).