1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C30H25N3O5S — CID 4705011

About 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705011) has the molecular formula C30H25N3O5S and a molecular weight of 539.61 g/mol. Its IUPAC name is 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4705011
• Molecular Formula: C30H25N3O5S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.15
• IUPAC Name: 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nnc(C)s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C30H25N3O5S/c1-16-12-21-23(13-17(16)2)38-28-25(27(21)34)26(33(29(28)35)30-32-31-18(3)39-30)20-10-11-22(24(14-20)36-4)37-15-19-8-6-5-7-9-19/h5-14,26H,15H2,1-4H3
• InChIKey: SBLQHXINFKZHDK-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 94.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705011) is 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nnc(C)s2)ccc1OCc1ccccc1.

What is the InChIKey of 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is SBLQHXINFKZHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O5S/c1-16-12-21-23(13-17(16)2)38-28-25(27(21)34)26(33(29(28)35)30-32-31-18(3)39-30)20-10-11-22(24(14-20)36-4)37-15-19-8-6-5-7-9-19/h5-14,26H,15H2,1-4H3.

What are the key properties of 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 539.61 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).