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

C22H15Cl2N3O3S — CID 4704991

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

1-(3,4-dichlorophenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4704991) has the molecular formula C22H15Cl2N3O3S and a molecular weight of 472.35 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4704991
• Molecular Formula: C22H15Cl2N3O3S
• Molecular Weight: 472.35 g/mol
• Exact Mass: 471.02
• IUPAC Name: 1-(3,4-dichlorophenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: Cc1nnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2ccc(Cl)c(Cl)c2)s1
• InChI: InChI=1S/C22H15Cl2N3O3S/c1-9-6-13-16(7-10(9)2)30-20-17(19(13)28)18(12-4-5-14(23)15(24)8-12)27(21(20)29)22-26-25-11(3)31-22/h4-8,18H,1-3H3
• InChIKey: FEXGXQMDLVFUTB-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 76.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.35
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4704991) is 1-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1nnc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2ccc(Cl)c(Cl)c2)s1.

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

The InChIKey is FEXGXQMDLVFUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O3S/c1-9-6-13-16(7-10(9)2)30-20-17(19(13)28)18(12-4-5-14(23)15(24)8-12)27(21(20)29)22-26-25-11(3)31-22/h4-8,18H,1-3H3.

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

1-(3,4-dichlorophenyl)-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 472.35 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-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 4704991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).