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

C26H21NO3S — CID 138115692

IUPAC6-(4-methoxyphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione
SMILESCOc1ccc(N2C(=O)C3SC(c4ccccc4)=CC(c4ccccc4)C3C2=O)cc1
InChIInChI=1S/C26H21NO3S/c1-30-20-14-12-19(13-15-20)27-25(28)23-21(17-8-4-2-5-9-17)16-22(31-24(23)26(27)29)18-10-6-3-7-11-18/h2-16,21,23-24H,1H3
InChIKeyHPBUJTWURHDMDH-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.12
Rot. Bonds4

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

6-(4-methoxyphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione (PubChem CID 138115692) has the molecular formula C26H21NO3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione
PubChem CID138115692
Molecular FormulaC26H21NO3S
Molecular Weight427.53 g/mol
Exact Mass427.12
IUPAC Name6-(4-methoxyphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione
SMILESCOc1ccc(N2C(=O)C3SC(c4ccccc4)=CC(c4ccccc4)C3C2=O)cc1
InChIInChI=1S/C26H21NO3S/c1-30-20-14-12-19(13-15-20)27-25(28)23-21(17-8-4-2-5-9-17)16-22(31-24(23)26(27)29)18-10-6-3-7-11-18/h2-16,21,23-24H,1H3
InChIKeyHPBUJTWURHDMDH-UHFFFAOYSA-N
XLogP5.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129428100
(8S)-11-(4-methoxyphenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581252
(3aR,4R,7S,7aS)-2-[4-(4-methoxyphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 126085929
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124775903
(2R,6S,7S,9R,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 124719118
11-(4-methoxyphenyl)-8-(3-phenoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850154
17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3097565
(3S,3aS,6aS)-3-hydroxy-5-(4-methoxyphenyl)-2,3,3a,6a-tetrahydrothieno[2,3-c]pyrrole-4,6-dione
CID 122364121
(3S,3aR,6aR)-2-(4-methoxyphenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7428662
7,14-bis(4-methoxyphenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 5234641
(1R,8R,9R)-11-(4-methoxyphenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251583
3-(4-methoxyphenyl)-5-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4762463

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione?
The IUPAC name of 6-(4-methoxyphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione (CID 138115692) is 6-(4-methoxyphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione.
What is the SMILES notation for 6-(4-methoxyphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione?
The canonical SMILES for 6-(4-methoxyphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione is COc1ccc(N2C(=O)C3SC(c4ccccc4)=CC(c4ccccc4)C3C2=O)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione?
The InChIKey is HPBUJTWURHDMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3S/c1-30-20-14-12-19(13-15-20)27-25(28)23-21(17-8-4-2-5-9-17)16-22(31-24(23)26(27)29)18-10-6-3-7-11-18/h2-16,21,23-24H,1H3.
What are the key properties of 6-(4-methoxyphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione?
6-(4-methoxyphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione has a molecular weight of 427.53 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione is sourced from PubChem (CID 138115692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).