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

C25H17N3O6S — CID 3296917

IUPACmethyl 4-(4-nitrophenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate
SMILESCOC(=O)C12Sc3ccccc3NC(c3ccc([N+](=O)[O-])cc3)=C1C(=O)C(=O)N2c1ccccc1
InChIInChI=1S/C25H17N3O6S/c1-34-24(31)25-20(22(29)23(30)27(25)16-7-3-2-4-8-16)21(15-11-13-17(14-12-15)28(32)33)26-18-9-5-6-10-19(18)35-25/h2-14,26H,1H3
InChIKeyMRZSFYZMLSIZSP-UHFFFAOYSA-N
MW487.49 g/mol
LogP4.01
Rot. Bonds4

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

methyl 4-(4-nitrophenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate (PubChem CID 3296917) has the molecular formula C25H17N3O6S and a molecular weight of 487.49 g/mol. Its IUPAC name is methyl 4-(4-nitrophenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-nitrophenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate
PubChem CID3296917
Molecular FormulaC25H17N3O6S
Molecular Weight487.49 g/mol
Exact Mass487.08
IUPAC Namemethyl 4-(4-nitrophenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate
SMILESCOC(=O)C12Sc3ccccc3NC(c3ccc([N+](=O)[O-])cc3)=C1C(=O)C(=O)N2c1ccccc1
InChIInChI=1S/C25H17N3O6S/c1-34-24(31)25-20(22(29)23(30)27(25)16-7-3-2-4-8-16)21(15-11-13-17(14-12-15)28(32)33)26-18-9-5-6-10-19(18)35-25/h2-14,26H,1H3
InChIKeyMRZSFYZMLSIZSP-UHFFFAOYSA-N
XLogP4.01
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-nitrophenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate?
The IUPAC name of methyl 4-(4-nitrophenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate (CID 3296917) is methyl 4-(4-nitrophenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate.
What is the SMILES notation for methyl 4-(4-nitrophenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate?
The canonical SMILES for methyl 4-(4-nitrophenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate is COC(=O)C12Sc3ccccc3NC(c3ccc([N+](=O)[O-])cc3)=C1C(=O)C(=O)N2c1ccccc1.
What is the InChIKey of methyl 4-(4-nitrophenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate?
The InChIKey is MRZSFYZMLSIZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O6S/c1-34-24(31)25-20(22(29)23(30)27(25)16-7-3-2-4-8-16)21(15-11-13-17(14-12-15)28(32)33)26-18-9-5-6-10-19(18)35-25/h2-14,26H,1H3.
What are the key properties of methyl 4-(4-nitrophenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate?
methyl 4-(4-nitrophenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate has a molecular weight of 487.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-nitrophenyl)-2,3-dioxo-1-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate is sourced from PubChem (CID 3296917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).