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

C26H22N2O3S — CID 18884657

IUPAC2-(4-ethylphenyl)-4-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione
SMILESCCc1ccc(N2C(=O)C3=C(C2=O)C(c2ccc(OC)cc2)Nc2ccccc2S3)cc1
InChIInChI=1S/C26H22N2O3S/c1-3-16-8-12-18(13-9-16)28-25(29)22-23(17-10-14-19(31-2)15-11-17)27-20-6-4-5-7-21(20)32-24(22)26(28)30/h4-15,23,27H,3H2,1-2H3
InChIKeyAOJQUHMGWASZER-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.34
Rot. Bonds4

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

2-(4-ethylphenyl)-4-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione (PubChem CID 18884657) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-4-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione.

Molecular Properties

Compound Name2-(4-ethylphenyl)-4-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione
PubChem CID18884657
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name2-(4-ethylphenyl)-4-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione
SMILESCCc1ccc(N2C(=O)C3=C(C2=O)C(c2ccc(OC)cc2)Nc2ccccc2S3)cc1
InChIInChI=1S/C26H22N2O3S/c1-3-16-8-12-18(13-9-16)28-25(29)22-23(17-10-14-19(31-2)15-11-17)27-20-6-4-5-7-21(20)32-24(22)26(28)30/h4-15,23,27H,3H2,1-2H3
InChIKeyAOJQUHMGWASZER-UHFFFAOYSA-N
XLogP5.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-2-(4-ethylphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione
CID 4032661
2-(4-ethylphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 2901716
(4S)-6-(4-ethylphenyl)-4-(4-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7347474
(3R)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 132552157
2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 44537911
1-(4-ethylphenyl)-4-(4-methoxyphenyl)piperidine
CID 166657002
(5Z)-3-(4-ethylphenyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18836989
(2S,8R)-8-(4-ethylphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 40824211
1-(4-methoxyphenyl)-3-methyl-3,4-dihydroquinoxalin-2-one
CID 4963344
2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine-3,4-diol
CID 78076222
(2S)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 41064218
(6R,9S)-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357979

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-4-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione?
The IUPAC name of 2-(4-ethylphenyl)-4-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione (CID 18884657) is 2-(4-ethylphenyl)-4-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione.
What is the SMILES notation for 2-(4-ethylphenyl)-4-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione?
The canonical SMILES for 2-(4-ethylphenyl)-4-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione is CCc1ccc(N2C(=O)C3=C(C2=O)C(c2ccc(OC)cc2)Nc2ccccc2S3)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-4-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione?
The InChIKey is AOJQUHMGWASZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-3-16-8-12-18(13-9-16)28-25(29)22-23(17-10-14-19(31-2)15-11-17)27-20-6-4-5-7-21(20)32-24(22)26(28)30/h4-15,23,27H,3H2,1-2H3.
What are the key properties of 2-(4-ethylphenyl)-4-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione?
2-(4-ethylphenyl)-4-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione has a molecular weight of 442.54 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-4-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione is sourced from PubChem (CID 18884657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).