2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-naphthalen-1-ylacetic acid

C27H23N3O5S — CID 135340070

IUPAC2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-naphthalen-1-ylacetic acid
SMILESCOc1cccc(OC)c1-n1c(SC(C(=O)O)c2cccc3ccccc23)nnc1-c1ccc(C)o1
InChIInChI=1S/C27H23N3O5S/c1-16-14-15-22(35-16)25-28-29-27(30(25)23-20(33-2)12-7-13-21(23)34-3)36-24(26(31)32)19-11-6-9-17-8-4-5-10-18(17)19/h4-15,24H,1-3H3,(H,31,32)
InChIKeyQCMSATKBMKZPJO-UHFFFAOYSA-N
MW501.56 g/mol
LogP5.92
Rot. Bonds8

About 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-naphthalen-1-ylacetic acid

2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-naphthalen-1-ylacetic acid (PubChem CID 135340070) has the molecular formula C27H23N3O5S and a molecular weight of 501.56 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-naphthalen-1-ylacetic acid.

Molecular Properties

Compound Name2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-naphthalen-1-ylacetic acid
PubChem CID135340070
Molecular FormulaC27H23N3O5S
Molecular Weight501.56 g/mol
Exact Mass501.14
IUPAC Name2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-naphthalen-1-ylacetic acid
SMILESCOc1cccc(OC)c1-n1c(SC(C(=O)O)c2cccc3ccccc23)nnc1-c1ccc(C)o1
InChIInChI=1S/C27H23N3O5S/c1-16-14-15-22(35-16)25-28-29-27(30(25)23-20(33-2)12-7-13-21(23)34-3)36-24(26(31)32)19-11-6-9-17-8-4-5-10-18(17)19/h4-15,24H,1-3H3,(H,31,32)
InChIKeyQCMSATKBMKZPJO-UHFFFAOYSA-N
XLogP5.92
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-naphthalen-1-ylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-naphthalen-1-ylacetic acid?
The IUPAC name of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-naphthalen-1-ylacetic acid (CID 135340070) is 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-naphthalen-1-ylacetic acid.
What is the SMILES notation for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-naphthalen-1-ylacetic acid?
The canonical SMILES for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-naphthalen-1-ylacetic acid is COc1cccc(OC)c1-n1c(SC(C(=O)O)c2cccc3ccccc23)nnc1-c1ccc(C)o1.
What is the InChIKey of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-naphthalen-1-ylacetic acid?
The InChIKey is QCMSATKBMKZPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5S/c1-16-14-15-22(35-16)25-28-29-27(30(25)23-20(33-2)12-7-13-21(23)34-3)36-24(26(31)32)19-11-6-9-17-8-4-5-10-18(17)19/h4-15,24H,1-3H3,(H,31,32).
What are the key properties of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-naphthalen-1-ylacetic acid?
2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-naphthalen-1-ylacetic acid has a molecular weight of 501.56 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-naphthalen-1-ylacetic acid is sourced from PubChem (CID 135340070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).