2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetic acid

C24H24N4O5S2 — CID 71014035

About 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetic acid

2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetic acid (PubChem CID 71014035) has the molecular formula C24H24N4O5S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetic acid
• PubChem CID: 71014035
• Molecular Formula: C24H24N4O5S2
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.12
• IUPAC Name: 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetic acid
• SMILES: Cc1ccc2c(c1-c1nsc(-c3ccc(OC(C)C)c(C#N)c3)n1)CCC2NS(=O)(=O)CC(=O)O
• InChI: InChI=1S/C24H24N4O5S2/c1-13(2)33-20-9-5-15(10-16(20)11-25)24-26-23(27-34-24)22-14(3)4-6-17-18(22)7-8-19(17)28-35(31,32)12-21(29)30/h4-6,9-10,13,19,28H,7-8,12H2,1-3H3,(H,29,30)
• InChIKey: ZDEGDLPBVXWTHC-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 142.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetic acid?

The IUPAC name of 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetic acid (CID 71014035) is 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetic acid.

What is the SMILES notation for 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetic acid?

The canonical SMILES for 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetic acid is Cc1ccc2c(c1-c1nsc(-c3ccc(OC(C)C)c(C#N)c3)n1)CCC2NS(=O)(=O)CC(=O)O.

What is the InChIKey of 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetic acid?

The InChIKey is ZDEGDLPBVXWTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S2/c1-13(2)33-20-9-5-15(10-16(20)11-25)24-26-23(27-34-24)22-14(3)4-6-17-18(22)7-8-19(17)28-35(31,32)12-21(29)30/h4-6,9-10,13,19,28H,7-8,12H2,1-3H3,(H,29,30).

What are the key properties of 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetic acid?

2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetic acid has a molecular weight of 512.61 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-5-methyl-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetic acid is sourced from PubChem (CID 71014035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).