methyl 2-[[5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C17H21N3O2S2 — CID 27519769

About methyl 2-[[5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 27519769) has the molecular formula C17H21N3O2S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is methyl 2-[[5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
• PubChem CID: 27519769
• Molecular Formula: C17H21N3O2S2
• Molecular Weight: 363.51 g/mol
• Exact Mass: 363.11
• IUPAC Name: methyl 2-[[5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
• SMILES: C=CCn1c(SCC(=O)OC)nnc1-c1csc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C17H21N3O2S2/c1-4-7-20-16(18-19-17(20)24-10-15(21)22-3)13-9-23-14-8-11(2)5-6-12(13)14/h4,9,11H,1,5-8,10H2,2-3H3/t11-/m1/s1
• InChIKey: HNEJGTZTOIYDFU-LLVKDONJSA-N
• XLogP: 3.58
• TPSA: 57.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.51
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The IUPAC name of methyl 2-[[5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 27519769) is methyl 2-[[5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

What is the SMILES notation for methyl 2-[[5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The canonical SMILES for methyl 2-[[5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate is C=CCn1c(SCC(=O)OC)nnc1-c1csc2c1CC[C@@H](C)C2.

What is the InChIKey of methyl 2-[[5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The InChIKey is HNEJGTZTOIYDFU-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N3O2S2/c1-4-7-20-16(18-19-17(20)24-10-15(21)22-3)13-9-23-14-8-11(2)5-6-12(13)14/h4,9,11H,1,5-8,10H2,2-3H3/t11-/m1/s1.

What are the key properties of methyl 2-[[5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

methyl 2-[[5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 363.51 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 27519769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).