(1R)-1-(3-phenoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H21N3O4S — CID 2197781

About (1R)-1-(3-phenoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1R)-1-(3-phenoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2197781) has the molecular formula C28H21N3O4S and a molecular weight of 495.56 g/mol. Its IUPAC name is (1R)-1-(3-phenoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1R)-1-(3-phenoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 2197781
• Molecular Formula: C28H21N3O4S
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.13
• IUPAC Name: (1R)-1-(3-phenoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(Oc3ccccc3)c2)s1
• InChI: InChI=1S/C28H21N3O4S/c1-16(2)26-29-30-28(36-26)31-23(17-9-8-12-19(15-17)34-18-10-4-3-5-11-18)22-24(32)20-13-6-7-14-21(20)35-25(22)27(31)33/h3-16,23H,1-2H3/t23-/m1/s1
• InChIKey: MYYCLXUOIQBEEC-HSZRJFAPSA-N
• XLogP: 6.31
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1R)-1-(3-phenoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2197781) is (1R)-1-(3-phenoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for (1R)-1-(3-phenoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(Oc3ccccc3)c2)s1.

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

The InChIKey is MYYCLXUOIQBEEC-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H21N3O4S/c1-16(2)26-29-30-28(36-26)31-23(17-9-8-12-19(15-17)34-18-10-4-3-5-11-18)22-24(32)20-13-6-7-14-21(20)35-25(22)27(31)33/h3-16,23H,1-2H3/t23-/m1/s1.

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

(1R)-1-(3-phenoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 495.56 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(3-phenoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2197781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).