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

C27H22N2O5S — CID 4116855

IUPACmethyl 1-(4-ethoxyphenyl)-2,3-dioxo-4-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate
SMILESCCOc1ccc(N2C(=O)C(=O)C3=C(c4ccccc4)Nc4ccccc4SC32C(=O)OC)cc1
InChIInChI=1S/C27H22N2O5S/c1-3-34-19-15-13-18(14-16-19)29-25(31)24(30)22-23(17-9-5-4-6-10-17)28-20-11-7-8-12-21(20)35-27(22,29)26(32)33-2/h4-16,28H,3H2,1-2H3
InChIKeyULVDTRRUDINQTA-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.50
Rot. Bonds5

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

methyl 1-(4-ethoxyphenyl)-2,3-dioxo-4-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate (PubChem CID 4116855) has the molecular formula C27H22N2O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is methyl 1-(4-ethoxyphenyl)-2,3-dioxo-4-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-ethoxyphenyl)-2,3-dioxo-4-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate
PubChem CID4116855
Molecular FormulaC27H22N2O5S
Molecular Weight486.55 g/mol
Exact Mass486.12
IUPAC Namemethyl 1-(4-ethoxyphenyl)-2,3-dioxo-4-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate
SMILESCCOc1ccc(N2C(=O)C(=O)C3=C(c4ccccc4)Nc4ccccc4SC32C(=O)OC)cc1
InChIInChI=1S/C27H22N2O5S/c1-3-34-19-15-13-18(14-16-19)29-25(31)24(30)22-23(17-9-5-4-6-10-17)28-20-11-7-8-12-21(20)35-27(22,29)26(32)33-2/h4-16,28H,3H2,1-2H3
InChIKeyULVDTRRUDINQTA-UHFFFAOYSA-N
XLogP4.50
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-(4-ethoxyphenyl)-2,3-dioxo-4-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate?
The IUPAC name of methyl 1-(4-ethoxyphenyl)-2,3-dioxo-4-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate (CID 4116855) is methyl 1-(4-ethoxyphenyl)-2,3-dioxo-4-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate.
What is the SMILES notation for methyl 1-(4-ethoxyphenyl)-2,3-dioxo-4-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate?
The canonical SMILES for methyl 1-(4-ethoxyphenyl)-2,3-dioxo-4-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate is CCOc1ccc(N2C(=O)C(=O)C3=C(c4ccccc4)Nc4ccccc4SC32C(=O)OC)cc1.
What is the InChIKey of methyl 1-(4-ethoxyphenyl)-2,3-dioxo-4-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate?
The InChIKey is ULVDTRRUDINQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5S/c1-3-34-19-15-13-18(14-16-19)29-25(31)24(30)22-23(17-9-5-4-6-10-17)28-20-11-7-8-12-21(20)35-27(22,29)26(32)33-2/h4-16,28H,3H2,1-2H3.
What are the key properties of methyl 1-(4-ethoxyphenyl)-2,3-dioxo-4-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate?
methyl 1-(4-ethoxyphenyl)-2,3-dioxo-4-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate has a molecular weight of 486.55 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-ethoxyphenyl)-2,3-dioxo-4-phenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate is sourced from PubChem (CID 4116855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).