4-(4-chlorophenyl)-2-(4-ethylphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione

C25H19ClN2O2S — CID 4032661

IUPAC4-(4-chlorophenyl)-2-(4-ethylphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione
SMILESCCc1ccc(N2C(=O)C3=C(C2=O)C(c2ccc(Cl)cc2)Nc2ccccc2S3)cc1
InChIInChI=1S/C25H19ClN2O2S/c1-2-15-7-13-18(14-8-15)28-24(29)21-22(16-9-11-17(26)12-10-16)27-19-5-3-4-6-20(19)31-23(21)25(28)30/h3-14,22,27H,2H2,1H3
InChIKeyLJDGHNCJLGXDNC-UHFFFAOYSA-N
MW446.96 g/mol
LogP5.99
Rot. Bonds3

About 4-(4-chlorophenyl)-2-(4-ethylphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione

4-(4-chlorophenyl)-2-(4-ethylphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione (PubChem CID 4032661) has the molecular formula C25H19ClN2O2S and a molecular weight of 446.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(4-ethylphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(4-ethylphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione
PubChem CID4032661
Molecular FormulaC25H19ClN2O2S
Molecular Weight446.96 g/mol
Exact Mass446.09
IUPAC Name4-(4-chlorophenyl)-2-(4-ethylphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione
SMILESCCc1ccc(N2C(=O)C3=C(C2=O)C(c2ccc(Cl)cc2)Nc2ccccc2S3)cc1
InChIInChI=1S/C25H19ClN2O2S/c1-2-15-7-13-18(14-8-15)28-24(29)21-22(16-9-11-17(26)12-10-16)27-19-5-3-4-6-20(19)31-23(21)25(28)30/h3-14,22,27H,2H2,1H3
InChIKeyLJDGHNCJLGXDNC-UHFFFAOYSA-N
XLogP5.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(4-ethylphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione?
The IUPAC name of 4-(4-chlorophenyl)-2-(4-ethylphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione (CID 4032661) is 4-(4-chlorophenyl)-2-(4-ethylphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(4-ethylphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione?
The canonical SMILES for 4-(4-chlorophenyl)-2-(4-ethylphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione is CCc1ccc(N2C(=O)C3=C(C2=O)C(c2ccc(Cl)cc2)Nc2ccccc2S3)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(4-ethylphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione?
The InChIKey is LJDGHNCJLGXDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O2S/c1-2-15-7-13-18(14-8-15)28-24(29)21-22(16-9-11-17(26)12-10-16)27-19-5-3-4-6-20(19)31-23(21)25(28)30/h3-14,22,27H,2H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-(4-ethylphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione?
4-(4-chlorophenyl)-2-(4-ethylphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione has a molecular weight of 446.96 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(4-ethylphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione is sourced from PubChem (CID 4032661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).