4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one

C20H19N3O2S2 — CID 4815255

About 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one

4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one (PubChem CID 4815255) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one.

Molecular Properties

• Compound Name: 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
• PubChem CID: 4815255
• Molecular Formula: C20H19N3O2S2
• Molecular Weight: 397.53 g/mol
• Exact Mass: 397.09
• IUPAC Name: 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
• SMILES: CCn1c(SCc2cc(=O)oc3cc(C)c(C)cc23)nnc1-c1cccs1
• InChI: InChI=1S/C20H19N3O2S2/c1-4-23-19(17-6-5-7-26-17)21-22-20(23)27-11-14-10-18(24)25-16-9-13(3)12(2)8-15(14)16/h5-10H,4,11H2,1-3H3
• InChIKey: LQAAYVLNQVSLQK-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 60.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.53
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one?

The IUPAC name of 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one (CID 4815255) is 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one.

What is the SMILES notation for 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one?

The canonical SMILES for 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one is CCn1c(SCc2cc(=O)oc3cc(C)c(C)cc23)nnc1-c1cccs1.

What is the InChIKey of 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one?

The InChIKey is LQAAYVLNQVSLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-4-23-19(17-6-5-7-26-17)21-22-20(23)27-11-14-10-18(24)25-16-9-13(3)12(2)8-15(14)16/h5-10H,4,11H2,1-3H3.

What are the key properties of 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one?

4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one has a molecular weight of 397.53 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 4815255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).