ethyl 2-(N-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate

C23H26N4O5S — CID 655393

IUPACethyl 2-(N-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc(COc2ccc(OC)cc2)n1C)c1ccccc1
InChIInChI=1S/C23H26N4O5S/c1-4-31-22(29)14-27(17-8-6-5-7-9-17)21(28)16-33-23-25-24-20(26(23)2)15-32-19-12-10-18(30-3)11-13-19/h5-13H,4,14-16H2,1-3H3
InChIKeyQRRGCGXRHZNVOQ-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.09
Rot. Bonds11

About ethyl 2-(N-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate

ethyl 2-(N-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate (PubChem CID 655393) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is ethyl 2-(N-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate
PubChem CID655393
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Nameethyl 2-(N-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc(COc2ccc(OC)cc2)n1C)c1ccccc1
InChIInChI=1S/C23H26N4O5S/c1-4-31-22(29)14-27(17-8-6-5-7-9-17)21(28)16-33-23-25-24-20(26(23)2)15-32-19-12-10-18(30-3)11-13-19/h5-13H,4,14-16H2,1-3H3
InChIKeyQRRGCGXRHZNVOQ-UHFFFAOYSA-N
XLogP3.09
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate?
The IUPAC name of ethyl 2-(N-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate (CID 655393) is ethyl 2-(N-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate.
What is the SMILES notation for ethyl 2-(N-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate?
The canonical SMILES for ethyl 2-(N-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate is CCOC(=O)CN(C(=O)CSc1nnc(COc2ccc(OC)cc2)n1C)c1ccccc1.
What is the InChIKey of ethyl 2-(N-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate?
The InChIKey is QRRGCGXRHZNVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-4-31-22(29)14-27(17-8-6-5-7-9-17)21(28)16-33-23-25-24-20(26(23)2)15-32-19-12-10-18(30-3)11-13-19/h5-13H,4,14-16H2,1-3H3.
What are the key properties of ethyl 2-(N-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate?
ethyl 2-(N-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate has a molecular weight of 470.55 g/mol, XLogP of 3.09, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate is sourced from PubChem (CID 655393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).