methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H30N4O4S2 — CID 19643501

About methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19643501) has the molecular formula C26H30N4O4S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19643501
• Molecular Formula: C26H30N4O4S2
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.17
• IUPAC Name: methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1sc2c(c1C(=O)OC)CCCC2
• InChI: InChI=1S/C26H30N4O4S2/c1-5-12-30-21(14-34-19-11-10-16(2)13-17(19)3)28-29-26(30)35-15-22(31)27-24-23(25(32)33-4)18-8-6-7-9-20(18)36-24/h5,10-11,13H,1,6-9,12,14-15H2,2-4H3,(H,27,31)
• InChIKey: XMEYVZGJTMWOBO-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19643501) is methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1sc2c(c1C(=O)OC)CCCC2.

What is the InChIKey of methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is XMEYVZGJTMWOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S2/c1-5-12-30-21(14-34-19-11-10-16(2)13-17(19)3)28-29-26(30)35-15-22(31)27-24-23(25(32)33-4)18-8-6-7-9-20(18)36-24/h5,10-11,13H,1,6-9,12,14-15H2,2-4H3,(H,27,31).

What are the key properties of methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 526.68 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19643501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).