ethyl 4-chloro-3-[[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate

C21H19ClN4O3S — CID 86617503

IUPACethyl 4-chloro-3-[[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
SMILESCCOC(=O)c1cnc(Cl)c2c(COc3cc(-c4nncn4C)ccc3C)csc12
InChIInChI=1S/C21H19ClN4O3S/c1-4-28-21(27)15-8-23-19(22)17-14(10-30-18(15)17)9-29-16-7-13(6-5-12(16)2)20-25-24-11-26(20)3/h5-8,10-11H,4,9H2,1-3H3
InChIKeyONVOSEUBYBLMIZ-UHFFFAOYSA-N
MW442.93 g/mol
LogP4.81
Rot. Bonds6

About ethyl 4-chloro-3-[[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate

ethyl 4-chloro-3-[[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate (PubChem CID 86617503) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is ethyl 4-chloro-3-[[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-3-[[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
PubChem CID86617503
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC Nameethyl 4-chloro-3-[[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
SMILESCCOC(=O)c1cnc(Cl)c2c(COc3cc(-c4nncn4C)ccc3C)csc12
InChIInChI=1S/C21H19ClN4O3S/c1-4-28-21(27)15-8-23-19(22)17-14(10-30-18(15)17)9-29-16-7-13(6-5-12(16)2)20-25-24-11-26(20)3/h5-8,10-11H,4,9H2,1-3H3
InChIKeyONVOSEUBYBLMIZ-UHFFFAOYSA-N
XLogP4.81
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-[[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?
The IUPAC name of ethyl 4-chloro-3-[[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate (CID 86617503) is ethyl 4-chloro-3-[[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 4-chloro-3-[[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?
The canonical SMILES for ethyl 4-chloro-3-[[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate is CCOC(=O)c1cnc(Cl)c2c(COc3cc(-c4nncn4C)ccc3C)csc12.
What is the InChIKey of ethyl 4-chloro-3-[[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?
The InChIKey is ONVOSEUBYBLMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c1-4-28-21(27)15-8-23-19(22)17-14(10-30-18(15)17)9-29-16-7-13(6-5-12(16)2)20-25-24-11-26(20)3/h5-8,10-11H,4,9H2,1-3H3.
What are the key properties of ethyl 4-chloro-3-[[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate?
ethyl 4-chloro-3-[[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate has a molecular weight of 442.93 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-[[2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 86617503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).