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

C28H34N4O4S2 — CID 21166438

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

propan-2-yl 2-[[2-[[5-[(2,3-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 21166438) has the molecular formula C28H34N4O4S2 and a molecular weight of 554.74 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[[5-[(2,3-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: propan-2-yl 2-[[2-[[5-[(2,3-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: 21166438
• Molecular Formula: C28H34N4O4S2
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.20
• IUPAC Name: propan-2-yl 2-[[2-[[5-[(2,3-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(COc2cccc(C)c2C)nnc1SCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2
• InChI: InChI=1S/C28H34N4O4S2/c1-6-14-32-23(15-35-21-12-9-10-18(4)19(21)5)30-31-28(32)37-16-24(33)29-26-25(27(34)36-17(2)3)20-11-7-8-13-22(20)38-26/h6,9-10,12,17H,1,7-8,11,13-16H2,2-5H3,(H,29,33)
• InChIKey: PCOFNWYALPKHHQ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	5.90
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 propan-2-yl 2-[[2-[[5-[(2,3-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 propan-2-yl 2-[[2-[[5-[(2,3-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 21166438) is propan-2-yl 2-[[2-[[5-[(2,3-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 propan-2-yl 2-[[2-[[5-[(2,3-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 propan-2-yl 2-[[2-[[5-[(2,3-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(COc2cccc(C)c2C)nnc1SCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2.

What is the InChIKey of propan-2-yl 2-[[2-[[5-[(2,3-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 PCOFNWYALPKHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S2/c1-6-14-32-23(15-35-21-12-9-10-18(4)19(21)5)30-31-28(32)37-16-24(33)29-26-25(27(34)36-17(2)3)20-11-7-8-13-22(20)38-26/h6,9-10,12,17H,1,7-8,11,13-16H2,2-5H3,(H,29,33).

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

propan-2-yl 2-[[2-[[5-[(2,3-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 554.74 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[2-[[5-[(2,3-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 21166438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).