1-[3-(3-methylbutoxy)phenyl]-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H29N3O4S — CID 18819099

About 1-[3-(3-methylbutoxy)phenyl]-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-[3-(3-methylbutoxy)phenyl]-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819099) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 1-[3-(3-methylbutoxy)phenyl]-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-[3-(3-methylbutoxy)phenyl]-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18819099
• Molecular Formula: C28H29N3O4S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.19
• IUPAC Name: 1-[3-(3-methylbutoxy)phenyl]-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CC(C)CCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)c1
• InChI: InChI=1S/C28H29N3O4S/c1-16(2)12-13-34-19-9-7-8-18(15-19)24-23-25(32)20-10-5-6-11-21(20)35-26(23)27(33)31(24)28-30-29-22(36-28)14-17(3)4/h5-11,15-17,24H,12-14H2,1-4H3
• InChIKey: URUXLRFNUBTUBS-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylbutoxy)phenyl]-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-[3-(3-methylbutoxy)phenyl]-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819099) is 1-[3-(3-methylbutoxy)phenyl]-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-[3-(3-methylbutoxy)phenyl]-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-[3-(3-methylbutoxy)phenyl]-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)CCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)c1.

What is the InChIKey of 1-[3-(3-methylbutoxy)phenyl]-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is URUXLRFNUBTUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-16(2)12-13-34-19-9-7-8-18(15-19)24-23-25(32)20-10-5-6-11-21(20)35-26(23)27(33)31(24)28-30-29-22(36-28)14-17(3)4/h5-11,15-17,24H,12-14H2,1-4H3.

What are the key properties of 1-[3-(3-methylbutoxy)phenyl]-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-[3-(3-methylbutoxy)phenyl]-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 503.62 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-methylbutoxy)phenyl]-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).