methyl 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-pyridin-2-ylacetate

C23H22N4O5S — CID 135340385

IUPACmethyl 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-pyridin-2-ylacetate
SMILESCOC(=O)C(Sc1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC)c1ccccn1
InChIInChI=1S/C23H22N4O5S/c1-14-11-12-18(32-14)21-25-26-23(27(21)19-16(29-2)9-7-10-17(19)30-3)33-20(22(28)31-4)15-8-5-6-13-24-15/h5-13,20H,1-4H3
InChIKeyHRCGPJCBCBMSHO-UHFFFAOYSA-N
MW466.52 g/mol
LogP4.25
Rot. Bonds8

About methyl 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-pyridin-2-ylacetate

methyl 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-pyridin-2-ylacetate (PubChem CID 135340385) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is methyl 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-pyridin-2-ylacetate.

Molecular Properties

Compound Namemethyl 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-pyridin-2-ylacetate
PubChem CID135340385
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Namemethyl 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-pyridin-2-ylacetate
SMILESCOC(=O)C(Sc1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC)c1ccccn1
InChIInChI=1S/C23H22N4O5S/c1-14-11-12-18(32-14)21-25-26-23(27(21)19-16(29-2)9-7-10-17(19)30-3)33-20(22(28)31-4)15-8-5-6-13-24-15/h5-13,20H,1-4H3
InChIKeyHRCGPJCBCBMSHO-UHFFFAOYSA-N
XLogP4.25
TPSA101.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-pyridin-2-ylacetate?
The IUPAC name of methyl 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-pyridin-2-ylacetate (CID 135340385) is methyl 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-pyridin-2-ylacetate.
What is the SMILES notation for methyl 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-pyridin-2-ylacetate?
The canonical SMILES for methyl 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-pyridin-2-ylacetate is COC(=O)C(Sc1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC)c1ccccn1.
What is the InChIKey of methyl 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-pyridin-2-ylacetate?
The InChIKey is HRCGPJCBCBMSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-14-11-12-18(32-14)21-25-26-23(27(21)19-16(29-2)9-7-10-17(19)30-3)33-20(22(28)31-4)15-8-5-6-13-24-15/h5-13,20H,1-4H3.
What are the key properties of methyl 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-pyridin-2-ylacetate?
methyl 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-pyridin-2-ylacetate has a molecular weight of 466.52 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-pyridin-2-ylacetate is sourced from PubChem (CID 135340385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).