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

C27H18FN3O5S — CID 4707069

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

7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707069) has the molecular formula C27H18FN3O5S and a molecular weight of 515.52 g/mol. Its IUPAC name is 7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4707069
• Molecular Formula: C27H18FN3O5S
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.10
• IUPAC Name: 7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1cc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nncs2)ccc1OCc1ccccc1
• InChI: InChI=1S/C27H18FN3O5S/c1-34-21-11-16(7-9-20(21)35-13-15-5-3-2-4-6-15)23-22-24(32)18-12-17(28)8-10-19(18)36-25(22)26(33)31(23)27-30-29-14-37-27/h2-12,14,23H,13H2,1H3
• InChIKey: HPMVRAGMGFJZIE-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 94.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707069) is 7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nncs2)ccc1OCc1ccccc1.

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

The InChIKey is HPMVRAGMGFJZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FN3O5S/c1-34-21-11-16(7-9-20(21)35-13-15-5-3-2-4-6-15)23-22-24(32)18-12-17(28)8-10-19(18)36-25(22)26(33)31(23)27-30-29-14-37-27/h2-12,14,23H,13H2,1H3.

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

7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 515.52 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).