7-ethyl-4-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

C30H29N3O4S — CID 47093813

About 7-ethyl-4-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

7-ethyl-4-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (PubChem CID 47093813) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is 7-ethyl-4-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

• Compound Name: 7-ethyl-4-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
• PubChem CID: 47093813
• Molecular Formula: C30H29N3O4S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.19
• IUPAC Name: 7-ethyl-4-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
• SMILES: CCc1ccc2c(CSc3nnc(COc4ccccc4-c4ccccc4)n3CCOC)cc(=O)oc2c1
• InChI: InChI=1S/C30H29N3O4S/c1-3-21-13-14-25-23(18-29(34)37-27(25)17-21)20-38-30-32-31-28(33(30)15-16-35-2)19-36-26-12-8-7-11-24(26)22-9-5-4-6-10-22/h4-14,17-18H,3,15-16,19-20H2,1-2H3
• InChIKey: KOXBGJUVFMRJTQ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 79.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?

The IUPAC name of 7-ethyl-4-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (CID 47093813) is 7-ethyl-4-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.

What is the SMILES notation for 7-ethyl-4-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?

The canonical SMILES for 7-ethyl-4-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is CCc1ccc2c(CSc3nnc(COc4ccccc4-c4ccccc4)n3CCOC)cc(=O)oc2c1.

What is the InChIKey of 7-ethyl-4-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?

The InChIKey is KOXBGJUVFMRJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-3-21-13-14-25-23(18-29(34)37-27(25)17-21)20-38-30-32-31-28(33(30)15-16-35-2)19-36-26-12-8-7-11-24(26)22-9-5-4-6-10-22/h4-14,17-18H,3,15-16,19-20H2,1-2H3.

What are the key properties of 7-ethyl-4-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?

7-ethyl-4-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 527.65 g/mol, XLogP of 6.13, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethyl-4-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 47093813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).