2-[3-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]isoquinolin-6-yl]oxyacetic acid

C23H21N5O4S — CID 139361007

About 2-[3-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]isoquinolin-6-yl]oxyacetic acid

2-[3-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]isoquinolin-6-yl]oxyacetic acid (PubChem CID 139361007) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-[3-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]isoquinolin-6-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[3-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]isoquinolin-6-yl]oxyacetic acid
• PubChem CID: 139361007
• Molecular Formula: C23H21N5O4S
• Molecular Weight: 463.52 g/mol
• Exact Mass: 463.13
• IUPAC Name: 2-[3-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]isoquinolin-6-yl]oxyacetic acid
• SMILES: C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc3cc(OCC(=O)O)ccc3cn2)c1
• InChI: InChI=1S/C23H21N5O4S/c1-14(33-23-27-25-13-28(23)2)15-4-3-5-18(8-15)26-22(31)20-10-17-9-19(32-12-21(29)30)7-6-16(17)11-24-20/h3-11,13-14H,12H2,1-2H3,(H,26,31)(H,29,30)/t14-/m0/s1
• InChIKey: MQJLBEITYZONHV-AWEZNQCLSA-N
• XLogP: 3.93
• TPSA: 119.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.52
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]isoquinolin-6-yl]oxyacetic acid?

The IUPAC name of 2-[3-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]isoquinolin-6-yl]oxyacetic acid (CID 139361007) is 2-[3-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]isoquinolin-6-yl]oxyacetic acid.

What is the SMILES notation for 2-[3-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]isoquinolin-6-yl]oxyacetic acid?

The canonical SMILES for 2-[3-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]isoquinolin-6-yl]oxyacetic acid is C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc3cc(OCC(=O)O)ccc3cn2)c1.

What is the InChIKey of 2-[3-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]isoquinolin-6-yl]oxyacetic acid?

The InChIKey is MQJLBEITYZONHV-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-14(33-23-27-25-13-28(23)2)15-4-3-5-18(8-15)26-22(31)20-10-17-9-19(32-12-21(29)30)7-6-16(17)11-24-20/h3-11,13-14H,12H2,1-2H3,(H,26,31)(H,29,30)/t14-/m0/s1.

What are the key properties of 2-[3-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]isoquinolin-6-yl]oxyacetic acid?

2-[3-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]isoquinolin-6-yl]oxyacetic acid has a molecular weight of 463.52 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]isoquinolin-6-yl]oxyacetic acid is sourced from PubChem (CID 139361007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).