N-(4-iodo-2-methylphenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H21IN4O3S — CID 126352064

About N-(4-iodo-2-methylphenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-iodo-2-methylphenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126352064) has the molecular formula C23H21IN4O3S and a molecular weight of 560.42 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-iodo-2-methylphenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 126352064
• Molecular Formula: C23H21IN4O3S
• Molecular Weight: 560.42 g/mol
• Exact Mass: 560.04
• IUPAC Name: N-(4-iodo-2-methylphenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1-c1cc2cccc(OC)c2o1
• InChI: InChI=1S/C23H21IN4O3S/c1-4-10-28-22(19-12-15-6-5-7-18(30-3)21(15)31-19)26-27-23(28)32-13-20(29)25-17-9-8-16(24)11-14(17)2/h4-9,11-12H,1,10,13H2,2-3H3,(H,25,29)
• InChIKey: LDRZKHKILVTJBR-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.42
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-methylphenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-iodo-2-methylphenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126352064) is N-(4-iodo-2-methylphenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-iodo-2-methylphenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-iodo-2-methylphenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1-c1cc2cccc(OC)c2o1.

What is the InChIKey of N-(4-iodo-2-methylphenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is LDRZKHKILVTJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21IN4O3S/c1-4-10-28-22(19-12-15-6-5-7-18(30-3)21(15)31-19)26-27-23(28)32-13-20(29)25-17-9-8-16(24)11-14(17)2/h4-9,11-12H,1,10,13H2,2-3H3,(H,25,29).

What are the key properties of N-(4-iodo-2-methylphenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(4-iodo-2-methylphenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 560.42 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-iodo-2-methylphenyl)-2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126352064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).