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

C24H24N4O5S2 — CID 71015074

IUPACmethyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)NC1CCc2c(-c3nsc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
InChIInChI=1S/C24H24N4O5S2/c1-14(2)33-21-10-7-15(11-16(21)12-25)24-26-23(27-34-24)19-6-4-5-18-17(19)8-9-20(18)28-35(30,31)13-22(29)32-3/h4-7,10-11,14,20,28H,8-9,13H2,1-3H3
InChIKeyHDEWXWJLCNOTTR-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.61
Rot. Bonds8

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

methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate (PubChem CID 71015074) has the molecular formula C24H24N4O5S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate
PubChem CID71015074
Molecular FormulaC24H24N4O5S2
Molecular Weight512.61 g/mol
Exact Mass512.12
IUPAC Namemethyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)NC1CCc2c(-c3nsc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21
InChIInChI=1S/C24H24N4O5S2/c1-14(2)33-21-10-7-15(11-16(21)12-25)24-26-23(27-34-24)19-6-4-5-18-17(19)8-9-20(18)28-35(30,31)13-22(29)32-3/h4-7,10-11,14,20,28H,8-9,13H2,1-3H3
InChIKeyHDEWXWJLCNOTTR-UHFFFAOYSA-N
XLogP3.61
TPSA131.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate?
The IUPAC name of methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate (CID 71015074) is methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate.
What is the SMILES notation for methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate?
The canonical SMILES for methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate is COC(=O)CS(=O)(=O)NC1CCc2c(-c3nsc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21.
What is the InChIKey of methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate?
The InChIKey is HDEWXWJLCNOTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S2/c1-14(2)33-21-10-7-15(11-16(21)12-25)24-26-23(27-34-24)19-6-4-5-18-17(19)8-9-20(18)28-35(30,31)13-22(29)32-3/h4-7,10-11,14,20,28H,8-9,13H2,1-3H3.
What are the key properties of methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate?
methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate has a molecular weight of 512.61 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate is sourced from PubChem (CID 71015074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).