(4R,8S)-5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione

C28H21N5O3S — CID 1250497

IUPAC(4R,8S)-5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione
SMILESCN1C(=O)N(C)[C@]2(c3ccccc3)NN3C(=N[C@]12c1ccccc1)SC1=C3C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H21N5O3S/c1-31-26(36)32(2)28(18-13-7-4-8-14-18)27(31,17-11-5-3-6-12-17)29-25-33(30-28)21-22(34)19-15-9-10-16-20(19)23(35)24(21)37-25/h3-16,30H,1-2H3/t27-,28+/m1/s1
InChIKeyIQQMFWLPALEOJT-IZLXSDGUSA-N
MW507.58 g/mol
LogP3.90
Rot. Bonds2

About (4R,8S)-5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione

(4R,8S)-5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione (PubChem CID 1250497) has the molecular formula C28H21N5O3S and a molecular weight of 507.58 g/mol. Its IUPAC name is (4R,8S)-5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione.

Molecular Properties

Compound Name(4R,8S)-5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione
PubChem CID1250497
Molecular FormulaC28H21N5O3S
Molecular Weight507.58 g/mol
Exact Mass507.14
IUPAC Name(4R,8S)-5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione
SMILESCN1C(=O)N(C)[C@]2(c3ccccc3)NN3C(=N[C@]12c1ccccc1)SC1=C3C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H21N5O3S/c1-31-26(36)32(2)28(18-13-7-4-8-14-18)27(31,17-11-5-3-6-12-17)29-25-33(30-28)21-22(34)19-15-9-10-16-20(19)23(35)24(21)37-25/h3-16,30H,1-2H3/t27-,28+/m1/s1
InChIKeyIQQMFWLPALEOJT-IZLXSDGUSA-N
XLogP3.90
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (4R,8S)-5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione with MolForge

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Related Compounds

5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione
CID 3797792
(11Z)-11-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
CID 139219999
(11Z)-4,6-dimethyl-11-(2-oxo-1-prop-2-ynylindol-3-ylidene)-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
CID 139220002
4,6-dimethyl-3a,6a-diphenyl-1,3-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 657701
(11Z)-11-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
CID 5290957
(4aR,7aS)-5,7-dimethyl-4a,7a-diphenyl-2,4-dihydro-1H-imidazo[4,5-e][1,2,4]triazine-3,6-dione
CID 7392182
(3aR,6aS)-4,6-dimethyl-3a,6a-diphenyl-3-propan-2-yl-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 7336286
3-amino-5,7-dimethyl-4a,7a-diphenyl-1,2-dihydroimidazo[4,5-e][1,2,4]triazin-4-ium-6-one chloride
CID 44667061
(3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 102457932
1,5-dimethyl-5-phenyl-3-trimethylsilylimidazolidine-2,4-dione
CID 140848482
anthracene-9,10-dione;propane
CID 162068050
4H-benzo[g][1,4]benzothiazine-3,5,10-trione
CID 121012586

Frequently Asked Questions

What is the IUPAC name of (4R,8S)-5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione?
The IUPAC name of (4R,8S)-5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione (CID 1250497) is (4R,8S)-5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione.
What is the SMILES notation for (4R,8S)-5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione?
The canonical SMILES for (4R,8S)-5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione is CN1C(=O)N(C)[C@]2(c3ccccc3)NN3C(=N[C@]12c1ccccc1)SC1=C3C(=O)c2ccccc2C1=O.
What is the InChIKey of (4R,8S)-5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione?
The InChIKey is IQQMFWLPALEOJT-IZLXSDGUSA-N. The full InChI is InChI=1S/C28H21N5O3S/c1-31-26(36)32(2)28(18-13-7-4-8-14-18)27(31,17-11-5-3-6-12-17)29-25-33(30-28)21-22(34)19-15-9-10-16-20(19)23(35)24(21)37-25/h3-16,30H,1-2H3/t27-,28+/m1/s1.
What are the key properties of (4R,8S)-5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione?
(4R,8S)-5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione has a molecular weight of 507.58 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8S)-5,7-dimethyl-4,8-diphenyl-11-thia-2,3,5,7,9-pentazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),9,14,16,18-pentaene-6,13,20-trione is sourced from PubChem (CID 1250497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).