2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;ethyl 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate

C₄₆H₄₀N₄O₈S₂ — CID 159967750

About 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;ethyl 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate

2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;ethyl 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate (PubChem CID 159967750) has the molecular formula C₄₆H₄₀N₄O₈S₂ and a molecular weight of 840.98 g/mol. Its IUPAC name is 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;ethyl 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;ethyl 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate
• PubChem CID: 159967750
• Molecular Formula: C₄₆H₄₀N₄O₈S₂
• Molecular Weight: 840.98 g/mol
• Exact Mass: 840.23
• IUPAC Name: 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;ethyl 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate
• SMILES: CC(C)(Sc1ccc2cncc(-c3ccc(C#N)c4c3OCCO4)c2c1)C(=O)O.CCOC(=O)C(C)(C)Sc1ccc2cncc(-c3ccc(C#N)c4c3OCCO4)c2c1
• InChI: InChI=1S/C24H22N2O4S.C22H18N2O4S/c1-4-28-23(27)24(2,3)31-17-7-5-16-13-26-14-20(19(16)11-17)18-8-6-15(12-25)21-22(18)30-10-9-29-21;1-22(2,21(25)26)29-15-5-3-14-11-24-12-18(17(14)9-15)16-6-4-13(10-23)19-20(16)28-8-7-27-19/h5-8,11,13-14H,4,9-10H2,1-3H3;3-6,9,11-12H,7-8H2,1-2H3,(H,25,26)
• InChIKey: OEDOOOQTQLROFA-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 173.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.98
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;ethyl 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate?

The IUPAC name of 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;ethyl 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate (CID 159967750) is 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;ethyl 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate.

What is the SMILES notation for 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;ethyl 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate?

The canonical SMILES for 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;ethyl 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate is CC(C)(Sc1ccc2cncc(-c3ccc(C#N)c4c3OCCO4)c2c1)C(=O)O.CCOC(=O)C(C)(C)Sc1ccc2cncc(-c3ccc(C#N)c4c3OCCO4)c2c1.

What is the InChIKey of 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;ethyl 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate?

The InChIKey is OEDOOOQTQLROFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S.C22H18N2O4S/c1-4-28-23(27)24(2,3)31-17-7-5-16-13-26-14-20(19(16)11-17)18-8-6-15(12-25)21-22(18)30-10-9-29-21;1-22(2,21(25)26)29-15-5-3-14-11-24-12-18(17(14)9-15)16-6-4-13(10-23)19-20(16)28-8-7-27-19/h5-8,11,13-14H,4,9-10H2,1-3H3;3-6,9,11-12H,7-8H2,1-2H3,(H,25,26).

What are the key properties of 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;ethyl 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate?

2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;ethyl 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate has a molecular weight of 840.98 g/mol, XLogP of 9.48, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoic acid;ethyl 2-[4-(8-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 159967750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159967750 — identifiers, structure, computed properties (public domain)

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