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

C32H29N3O5S — CID 4707313

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

1-(3-ethoxy-4-phenylmethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707313) has the molecular formula C32H29N3O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4707313
• Molecular Formula: C32H29N3O5S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.18
• IUPAC Name: 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H29N3O5S/c1-5-26-33-34-32(41-26)35-28(27-29(36)22-14-18(3)19(4)15-24(22)40-30(27)31(35)37)21-12-13-23(25(16-21)38-6-2)39-17-20-10-8-7-9-11-20/h7-16,28H,5-6,17H2,1-4H3
• InChIKey: IGKDUJRUXSEBTQ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 94.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707313) is 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)ccc1OCc1ccccc1.

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

The InChIKey is IGKDUJRUXSEBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O5S/c1-5-26-33-34-32(41-26)35-28(27-29(36)22-14-18(3)19(4)15-24(22)40-30(27)31(35)37)21-12-13-23(25(16-21)38-6-2)39-17-20-10-8-7-9-11-20/h7-16,28H,5-6,17H2,1-4H3.

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

1-(3-ethoxy-4-phenylmethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 567.67 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxy-4-phenylmethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).