6-(4-methylphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione

C26H21NO2S — CID 10093056

IUPAC6-(4-methylphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione
SMILESCc1ccc(N2C(=O)C3SC(c4ccccc4)=CC(c4ccccc4)C3C2=O)cc1
InChIInChI=1S/C26H21NO2S/c1-17-12-14-20(15-13-17)27-25(28)23-21(18-8-4-2-5-9-18)16-22(30-24(23)26(27)29)19-10-6-3-7-11-19/h2-16,21,23-24H,1H3
InChIKeyYXOVCEYHWAIGDB-UHFFFAOYSA-N
MW411.53 g/mol
LogP5.42
Rot. Bonds3

About 6-(4-methylphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione

6-(4-methylphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione (PubChem CID 10093056) has the molecular formula C26H21NO2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 6-(4-methylphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione.

Molecular Properties

Compound Name6-(4-methylphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione
PubChem CID10093056
Molecular FormulaC26H21NO2S
Molecular Weight411.53 g/mol
Exact Mass411.13
IUPAC Name6-(4-methylphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione
SMILESCc1ccc(N2C(=O)C3SC(c4ccccc4)=CC(c4ccccc4)C3C2=O)cc1
InChIInChI=1S/C26H21NO2S/c1-17-12-14-20(15-13-17)27-25(28)23-21(18-8-4-2-5-9-18)16-22(30-24(23)26(27)29)19-10-6-3-7-11-19/h2-16,21,23-24H,1H3
InChIKeyYXOVCEYHWAIGDB-UHFFFAOYSA-N
XLogP5.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione?
The IUPAC name of 6-(4-methylphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione (CID 10093056) is 6-(4-methylphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione.
What is the SMILES notation for 6-(4-methylphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione?
The canonical SMILES for 6-(4-methylphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione is Cc1ccc(N2C(=O)C3SC(c4ccccc4)=CC(c4ccccc4)C3C2=O)cc1.
What is the InChIKey of 6-(4-methylphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione?
The InChIKey is YXOVCEYHWAIGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO2S/c1-17-12-14-20(15-13-17)27-25(28)23-21(18-8-4-2-5-9-18)16-22(30-24(23)26(27)29)19-10-6-3-7-11-19/h2-16,21,23-24H,1H3.
What are the key properties of 6-(4-methylphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione?
6-(4-methylphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione has a molecular weight of 411.53 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione is sourced from PubChem (CID 10093056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).