sodium 4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoate

C26H27N4NaO3S — CID 67281732

About sodium 4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoate

sodium 4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoate (PubChem CID 67281732) has the molecular formula C26H27N4NaO3S and a molecular weight of 498.58 g/mol. Its IUPAC name is sodium 4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoate.

Molecular Properties

• Compound Name: sodium 4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoate
• PubChem CID: 67281732
• Molecular Formula: C26H27N4NaO3S
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.17
• IUPAC Name: sodium 4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoate
• SMILES: Cc1c(-c2nnc(-c3ccc(OC(C)C)c(C#N)c3)s2)ccc2c1CCN(CCCC(=O)[O-])C2.[Na+]
• InChI: InChI=1S/C26H28N4O3S.Na/c1-16(2)33-23-9-7-18(13-20(23)14-27)25-28-29-26(34-25)22-8-6-19-15-30(11-4-5-24(31)32)12-10-21(19)17(22)3;/h6-9,13,16H,4-5,10-12,15H2,1-3H3,(H,31,32);/q;+1/p-1
• InChIKey: GEPPNIIPPVENKM-UHFFFAOYSA-M
• XLogP: 0.73
• TPSA: 102.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of sodium 4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoate?

The IUPAC name of sodium 4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoate (CID 67281732) is sodium 4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoate.

What is the SMILES notation for sodium 4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoate?

The canonical SMILES for sodium 4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoate is Cc1c(-c2nnc(-c3ccc(OC(C)C)c(C#N)c3)s2)ccc2c1CCN(CCCC(=O)[O-])C2.[Na+].

What is the InChIKey of sodium 4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoate?

The InChIKey is GEPPNIIPPVENKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H28N4O3S.Na/c1-16(2)33-23-9-7-18(13-20(23)14-27)25-28-29-26(34-25)22-8-6-19-15-30(11-4-5-24(31)32)12-10-21(19)17(22)3;/h6-9,13,16H,4-5,10-12,15H2,1-3H3,(H,31,32);/q;+1/p-1.

What are the key properties of sodium 4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoate?

sodium 4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoate has a molecular weight of 498.58 g/mol, XLogP of 0.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoate is sourced from PubChem (CID 67281732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).