propan-2-yl 2,3-dioxo-1,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate

C27H22N2O4S — CID 3808162

IUPACpropan-2-yl 2,3-dioxo-1,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate
SMILESCC(C)OC(=O)C1=C2C(=O)C(=O)N(c3ccccc3)C2(c2ccccc2)Sc2ccccc2N1
InChIInChI=1S/C27H22N2O4S/c1-17(2)33-26(32)23-22-24(30)25(31)29(19-13-7-4-8-14-19)27(22,18-11-5-3-6-12-18)34-21-16-10-9-15-20(21)28-23/h3-17,28H,1-2H3
InChIKeyXKOCTEDSCXLXAW-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.88
Rot. Bonds4

About propan-2-yl 2,3-dioxo-1,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate

propan-2-yl 2,3-dioxo-1,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate (PubChem CID 3808162) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is propan-2-yl 2,3-dioxo-1,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,3-dioxo-1,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate
PubChem CID3808162
Molecular FormulaC27H22N2O4S
Molecular Weight470.55 g/mol
Exact Mass470.13
IUPAC Namepropan-2-yl 2,3-dioxo-1,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate
SMILESCC(C)OC(=O)C1=C2C(=O)C(=O)N(c3ccccc3)C2(c2ccccc2)Sc2ccccc2N1
InChIInChI=1S/C27H22N2O4S/c1-17(2)33-26(32)23-22-24(30)25(31)29(19-13-7-4-8-14-19)27(22,18-11-5-3-6-12-18)34-21-16-10-9-15-20(21)28-23/h3-17,28H,1-2H3
InChIKeyXKOCTEDSCXLXAW-UHFFFAOYSA-N
XLogP4.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.88
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 propan-2-yl 2,3-dioxo-1,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate?
The IUPAC name of propan-2-yl 2,3-dioxo-1,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate (CID 3808162) is propan-2-yl 2,3-dioxo-1,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate.
What is the SMILES notation for propan-2-yl 2,3-dioxo-1,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate?
The canonical SMILES for propan-2-yl 2,3-dioxo-1,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate is CC(C)OC(=O)C1=C2C(=O)C(=O)N(c3ccccc3)C2(c2ccccc2)Sc2ccccc2N1.
What is the InChIKey of propan-2-yl 2,3-dioxo-1,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate?
The InChIKey is XKOCTEDSCXLXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4S/c1-17(2)33-26(32)23-22-24(30)25(31)29(19-13-7-4-8-14-19)27(22,18-11-5-3-6-12-18)34-21-16-10-9-15-20(21)28-23/h3-17,28H,1-2H3.
What are the key properties of propan-2-yl 2,3-dioxo-1,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate?
propan-2-yl 2,3-dioxo-1,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,3-dioxo-1,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-4-carboxylate is sourced from PubChem (CID 3808162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).