2-[3-[[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]carbamoyl]isoquinolin-7-yl]oxyacetic acid

C22H19N5O4S — CID 139360639

IUPAC2-[3-[[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]carbamoyl]isoquinolin-7-yl]oxyacetic acid
SMILESCn1cnnc1SCc1cccc(NC(=O)c2cc3ccc(OCC(=O)O)cc3cn2)c1
InChIInChI=1S/C22H19N5O4S/c1-27-13-24-26-22(27)32-12-14-3-2-4-17(7-14)25-21(30)19-9-15-5-6-18(31-11-20(28)29)8-16(15)10-23-19/h2-10,13H,11-12H2,1H3,(H,25,30)(H,28,29)
InChIKeyXOEOXILQMQERFY-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.37
Rot. Bonds8

About 2-[3-[[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]carbamoyl]isoquinolin-7-yl]oxyacetic acid

2-[3-[[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]carbamoyl]isoquinolin-7-yl]oxyacetic acid (PubChem CID 139360639) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-[3-[[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]carbamoyl]isoquinolin-7-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]carbamoyl]isoquinolin-7-yl]oxyacetic acid
PubChem CID139360639
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Name2-[3-[[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]carbamoyl]isoquinolin-7-yl]oxyacetic acid
SMILESCn1cnnc1SCc1cccc(NC(=O)c2cc3ccc(OCC(=O)O)cc3cn2)c1
InChIInChI=1S/C22H19N5O4S/c1-27-13-24-26-22(27)32-12-14-3-2-4-17(7-14)25-21(30)19-9-15-5-6-18(31-11-20(28)29)8-16(15)10-23-19/h2-10,13H,11-12H2,1H3,(H,25,30)(H,28,29)
InChIKeyXOEOXILQMQERFY-UHFFFAOYSA-N
XLogP3.37
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]carbamoyl]isoquinolin-7-yl]oxyacetic acid?
The IUPAC name of 2-[3-[[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]carbamoyl]isoquinolin-7-yl]oxyacetic acid (CID 139360639) is 2-[3-[[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]carbamoyl]isoquinolin-7-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-[[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]carbamoyl]isoquinolin-7-yl]oxyacetic acid?
The canonical SMILES for 2-[3-[[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]carbamoyl]isoquinolin-7-yl]oxyacetic acid is Cn1cnnc1SCc1cccc(NC(=O)c2cc3ccc(OCC(=O)O)cc3cn2)c1.
What is the InChIKey of 2-[3-[[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]carbamoyl]isoquinolin-7-yl]oxyacetic acid?
The InChIKey is XOEOXILQMQERFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-27-13-24-26-22(27)32-12-14-3-2-4-17(7-14)25-21(30)19-9-15-5-6-18(31-11-20(28)29)8-16(15)10-23-19/h2-10,13H,11-12H2,1H3,(H,25,30)(H,28,29).
What are the key properties of 2-[3-[[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]carbamoyl]isoquinolin-7-yl]oxyacetic acid?
2-[3-[[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]carbamoyl]isoquinolin-7-yl]oxyacetic acid has a molecular weight of 449.49 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]carbamoyl]isoquinolin-7-yl]oxyacetic acid is sourced from PubChem (CID 139360639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).